N,N-diethyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 486146
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C1(C(=O)N(CC)CC)CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)CC
• InChI: InChI=1S/C23H37N3O/c1-3-25(4-2)23(27)21-11-8-15-26(19-21)22-13-17-24(18-14-22)16-12-20-9-6-5-7-10-20/h5-7,9-10,21-22H,3-4,8,11-19H2,1-2H3
• InChIKey: ZWRJMYNZLHVJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N,N-diethyl-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): -2.618045
• LogD (pH = 7.4): -0.21025921
• Log P: 2.8131535
• 摩尔折射率: 114.1475 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -2.24
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5