N-methyl-1-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 425906
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C1(C(=O)N(CCc2ccccc2)C)CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H33N3O/c1-22-14-11-20(12-15-22)24-13-6-9-19(17-24)21(25)23(2)16-10-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3
• InChIKey: KCYRNCXNNWUGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N,1'-dimethyl-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0433
• LogD (pH = 7.4): -0.87262464
• Log P: 2.0995376
• 摩尔折射率: 104.6503 cm^3
• 极化性: 40.777603 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5