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

• ChemBase ID: 848581
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H37N5O/c1-2-30-14-6-9-23(30)18-26-24(31)11-10-20-12-15-29(16-13-20)19-22-17-27-28-25(22)21-7-4-3-5-8-21/h3-5,7-8,17,20,23H,2,6,9-16,18-19H2,1H3,(H,26,31)(H,27,28)
• InChIKey: JXPDVZQAXZWLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.465745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1776052
• LogD (pH = 7.4): -0.014902231
• Log P: 3.2159336
• Molar Refractivity: 127.3081 cm^3
• Polarizability: 50.389706 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.59
• LOG S: -3.19
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8