1-(2-cyclopentylacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 453478
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N1(C(=O)CC2CCCC2)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)CC1CCCC1
• InChI: InChI=1S/C26H32N2O3/c1-31-24-10-4-8-21(17-24)20-11-13-23(14-12-20)27-26(30)22-9-5-15-28(18-22)25(29)16-19-6-2-3-7-19/h4,8,10-14,17,19,22H,2-3,5-7,9,15-16,18H2,1H3,(H,27,30)
• InChIKey: CXZPYNGBGSZKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopentylacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-cyclopentylacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(cyclopentylacetyl)-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.427472
• LogD (pH = 7.4): 4.4274726
• Log P: 4.427473
• 摩尔折射率: 123.5402 cm^3
• 极化性: 48.694256 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5