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

• ChemBase编号: 741242
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)C)C
• InChI: InChI=1S/C24H39N3O/c1-20(2)18-25(3)24(28)22-10-7-14-27(19-22)23-12-16-26(17-13-23)15-11-21-8-5-4-6-9-21/h4-6,8-9,20,22-23H,7,10-19H2,1-3H3
• InChIKey: KQMXIOGJIVHOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-isobutyl-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): -2.0929065
• LogD (pH = 7.4): 0.26638094
• Log P: 3.3438406
• 摩尔折射率: 118.3945 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6