N-[2-(3-methoxyphenyl)-1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase ID: 678783
• Molecular Formular: C30H34N4O3
• Molecular Mass: 498.61596
• Monoisotopic Mass: 498.26309097
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(C(N(C(=O)c2occc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C30H34N4O3/c1-33(30(35)28-12-7-17-37-28)27(19-22-8-6-11-26(18-22)36-2)23-13-15-34(16-14-23)21-25-20-31-32-29(25)24-9-4-3-5-10-24/h3-12,17-18,20,23,27H,13-16,19,21H2,1-2H3,(H,31,32)
• InChIKey: UERXBCJOJBOZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• Synonyms: N-(2-(3-methoxyphenyl)-1-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.716514
• LogD (pH = 7.4): 3.3962395
• Log P: 4.7958546
• Molar Refractivity: 146.155 cm^3
• Polarizability: 56.875824 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -4.03
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 8