N-[(3,5-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 328016
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(CC(C(=O)NCc2cc(cc(c2)OC)OC)CCC1)C1CCN(CC1)C
• Canonical SMILES: COc1cc(CNC(=O)C2CCCN(C2)C2CCN(CC2)C)cc(c1)OC
• InChI: InChI=1S/C21H33N3O3/c1-23-9-6-18(7-10-23)24-8-4-5-17(15-24)21(25)22-14-16-11-19(26-2)13-20(12-16)27-3/h11-13,17-18H,4-10,14-15H2,1-3H3,(H,22,25)
• InChIKey: YYQBBFQXFHGVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.520374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8546948
• LogD (pH = 7.4): -1.6861316
• Log P: 1.2718577
• 摩尔折射率: 107.925 cm^3
• 极化性: 42.10362 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.83
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4