N-cyclopropyl-1-{1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 493193
• Molecular Formular: C26H40N4O2
• Molecular Mass: 440.6214
• Monoisotopic Mass: 440.31512654
• SMILES: N1(c2c(OC)cccc2)CCC(N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C26H40N4O2/c1-32-25-5-3-2-4-24(25)30-18-12-23(13-19-30)29-16-10-22(11-17-29)28-14-8-20(9-15-28)26(31)27-21-6-7-21/h2-5,20-23H,6-19H2,1H3,(H,27,31)
• InChIKey: TYUCKDGGNGORFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-cyclopropyl-1''-(2-methoxyphenyl)-1,4':1',4''-terpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5420213
• LogD (pH = 7.4): -0.9920997
• Log P: 1.9326392
• Molar Refractivity: 130.164 cm^3
• Polarizability: 50.32647 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -4.08
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5