4-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperazine-1-carboxamide

• ChemBase编号: 718412
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)N1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C20H32N4O/c1-21-11-9-19(10-12-21)24(13-8-18-6-4-3-5-7-18)20(25)23-16-14-22(2)15-17-23/h3-7,19H,8-17H2,1-2H3
• InChIKey: FQZAJDRWXQLKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
• IUPAC传统名: 4-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
• 别名: 4-methyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.814535
• LogD (pH = 7.4): 0.23917542
• Log P: 1.4179305
• 摩尔折射率: 103.5982 cm^3
• 极化性: 40.057995 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.16
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4