N-[(3-chlorophenyl)methyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 746205
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)C)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H25ClN2O/c1-19-10-4-6-14(12-19)8-9-17(21)20(2)13-15-5-3-7-16(18)11-15/h3,5,7,11,14H,4,6,8-10,12-13H2,1-2H3
• InChIKey: VYRHLCDHJGOUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-(3-chlorobenzyl)-N-methyl-3-(1-methylpiperidin-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3003492
• LogD (pH = 7.4): 1.2487146
• Log P: 2.9433312
• 摩尔折射率: 88.5021 cm^3
• 极化性: 34.44835 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5