N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase编号: 842289
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(C1N(C)CCCC1)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C1CCCCN1C
• InChI: InChI=1S/C20H30N2O2/c1-22-14-6-3-7-18(22)19(23)21-15-20(12-4-5-13-20)16-8-10-17(24-2)11-9-16/h8-11,18H,3-7,12-15H2,1-2H3,(H,21,23)
• InChIKey: GBIIHAUTPPFLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methylpiperidine-2-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.622645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.05204
• LogD (pH = 7.4): 2.7376304
• Log P: 3.1710567
• 摩尔折射率: 96.7792 cm^3
• 极化性: 38.064987 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5