N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 771528
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)C)C
• InChI: InChI=1S/C23H37N3O/c1-19(2)24(3)23(27)21-10-7-14-26(18-21)22-12-16-25(17-13-22)15-11-20-8-5-4-6-9-20/h4-6,8-9,19,21-22H,7,10-18H2,1-3H3
• InChIKey: SSORPPMLKBZMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-isopropyl-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-isopropyl-N-methyl-1'-(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): -2.558278
• LogD (pH = 7.4): -0.1504921
• Log P: 2.8729205
• 摩尔折射率: 113.8177 cm^3
• 极化性: 44.390083 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.32
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5