4-hydroxy-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methylpiperidine-4-carboxamide

• ChemBase编号: 400703
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)(CCN(CC1)C)O
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C1(O)CCN(CC1)C
• InChI: InChI=1S/C20H30N2O3/c1-22-13-11-20(24,12-14-22)18(23)21-15-19(9-3-4-10-19)16-5-7-17(25-2)8-6-16/h5-8,24H,3-4,9-15H2,1-2H3,(H,21,23)
• InChIKey: RBQVSCGTLYBVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methylpiperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methylpiperidine-4-carboxamide
• 别名: 4-hydroxy-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.735993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1137214
• LogD (pH = 7.4): 0.65388465
• Log P: 1.6549411
• 摩尔折射率: 98.656 cm^3
• 极化性: 38.67991 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5