N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 399048
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N(C(=O)C1CCN(CC1)C)(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)C1CCN(CC1)C)C1CCCC1)OC
• InChI: InChI=1S/C21H32N2O3/c1-22-12-10-16(11-13-22)21(24)23(18-6-4-5-7-18)15-17-14-19(25-2)8-9-20(17)26-3/h8-9,14,16,18H,4-7,10-13,15H2,1-3H3
• InChIKey: URRFVLOWMKTCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41457394
• LogD (pH = 7.4): 1.2636173
• Log P: 2.6675222
• 摩尔折射率: 103.9378 cm^3
• 极化性: 40.575768 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.82
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6