[2-(3-methoxyphenyl)-1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl](methyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 354562
• Molecular Formular: C31H37N5O
• Molecular Mass: 495.65838
• Monoisotopic Mass: 495.29981083
• SMILES: n1(ncc(c1)CN1CCC(C(N(Cc2ccncc2)C)Cc2cc(OC)ccc2)CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccncc1)C)C1CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C31H37N5O/c1-34(22-25-11-15-32-16-12-25)31(20-26-7-6-10-30(19-26)37-2)28-13-17-35(18-14-28)23-27-21-33-36(24-27)29-8-4-3-5-9-29/h3-12,15-16,19,21,24,28,31H,13-14,17-18,20,22-23H2,1-2H3
• InChIKey: QDEYCUDENKAVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methoxyphenyl)-1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl](methyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [2-(3-methoxyphenyl)-1-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl](methyl)(pyridin-4-ylmethyl)amine
• Synonyms: (2-(3-methoxyphenyl)-1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}ethyl)methyl(4-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.348547
• LogD (pH = 7.4): 1.4175237
• Log P: 4.9098988
• Molar Refractivity: 151.1882 cm^3
• Polarizability: 58.937054 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.79
• LOG S: -4.2
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 9