3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase ID: 765011
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: N1(c2ccc(cc2)OC)CCC(N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C27H37N3O2/c1-21-4-3-5-23(20-21)28-27(31)11-6-22-12-16-29(17-13-22)25-14-18-30(19-15-25)24-7-9-26(32-2)10-8-24/h3-5,7-10,20,22,25H,6,11-19H2,1-2H3,(H,28,31)
• InChIKey: RGKJWVCOFCFICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• Synonyms: 3-[1'-(4-methoxyphenyl)-1,4'-bipiperidin-4-yl]-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1210486
• LogD (pH = 7.4): 2.0791605
• Log P: 4.604429
• Molar Refractivity: 133.2774 cm^3
• Polarizability: 50.566177 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.98
• LOG S: -6.36
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6