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

• ChemBase编号: 519836
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: C1(C(=O)N(CCCC)C)CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C24H39N3O/c1-3-4-15-25(2)24(28)22-11-8-16-27(20-22)23-13-18-26(19-14-23)17-12-21-9-6-5-7-10-21/h5-7,9-10,22-23H,3-4,8,11-20H2,1-2H3
• InChIKey: QQQZSAHEMIPLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-butyl-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-butyl-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): -2.0133104
• LogD (pH = 7.4): 0.3459767
• Log P: 3.4234366
• 摩尔折射率: 118.5239 cm^3
• 极化性: 46.23561 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.89
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6