1-(4-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 641180
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(C(=O)NCC2CN(CCC2)C)(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C20H30N2O2/c1-22-13-5-6-16(15-22)14-21-19(23)20(11-3-4-12-20)17-7-9-18(24-2)10-8-17/h7-10,16H,3-6,11-15H2,1-2H3,(H,21,23)
• InChIKey: XQGAFWOANQJDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.758015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24394849
• LogD (pH = 7.4): 1.3782457
• Log P: 2.9234319
• 摩尔折射率: 97.1933 cm^3
• 极化性: 38.06388 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: 2.81
• LOG S: -4.01
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5