1-({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]-4-methoxyphenyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 837876
• Molecular Formular: C27H41N3O4
• Molecular Mass: 471.63214
• Monoisotopic Mass: 471.30970681
• SMILES: N1(C(=O)C2CCCCC2)CC(COc2c(ccc(c2)CN2CCC(C(=O)N)CC2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OCC1CCCN(C1)C(=O)C1CCCCC1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C27H41N3O4/c1-33-24-10-9-20(17-29-14-11-22(12-15-29)26(28)31)16-25(24)34-19-21-6-5-13-30(18-21)27(32)23-7-3-2-4-8-23/h9-10,16,21-23H,2-8,11-15,17-19H2,1H3,(H2,28,31)
• InChIKey: RHXURPOXGNRTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]-4-methoxyphenyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]-4-methoxyphenyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(3-{[1-(cyclohexylcarbonyl)-3-piperidinyl]methoxy}-4-methoxybenzyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.932087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.072646245
• LogD (pH = 7.4): 1.8465672
• Log P: 2.7348282
• Molar Refractivity: 133.3749 cm^3
• Polarizability: 52.111317 Å^3
• Polar Surface Area: 85.1 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.28
• Polar Surface Area: 85.1 Å^2