N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 648460
• 分子式: C20H30ClN3O
• 平均质量: 363.9247
• 单一同位素质量: 363.20774028
• SMILES: N1(CC(NC(=O)CC2CCN(CC2)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H30ClN3O/c1-23-11-8-16(9-12-23)13-20(25)22-19-3-2-10-24(15-19)14-17-4-6-18(21)7-5-17/h4-7,16,19H,2-3,8-15H2,1H3,(H,22,25)
• InChIKey: FEIXBUJMSMCJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.230511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1280584
• LogD (pH = 7.4): 1.061653
• Log P: 2.681342
• 摩尔折射率: 104.3117 cm^3
• 极化性: 40.771572 Å^3
• 极化表面积: 35.58 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: 3.24
• LOG S: -2.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5