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

• ChemBase ID: 575902
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: n1[nH]cc(c1)CCC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCc1c[nH]nc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H34N4O2/c1-3-27(23(28)10-9-20-15-24-25-16-20)18-21-7-5-12-26(17-21)13-11-19-6-4-8-22(14-19)29-2/h4,6,8,14-16,21H,3,5,7,9-13,17-18H2,1-2H3,(H,24,25)
• InChIKey: KJJLJQFOHJHYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40609583
• LogD (pH = 7.4): 1.2313899
• Log P: 2.741391
• Molar Refractivity: 118.0193 cm^3
• Polarizability: 45.116703 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.48
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8