N,2-dimethyl-2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide

• ChemBase编号: 355240
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC(C(=O)NC)(C)C
• Canonical SMILES: CNC(=O)C(NC(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)(C)C
• InChI: InChI=1S/C24H38N4O2/c1-24(2,23(30)25-3)26-22(29)20-10-7-14-28(18-20)21-12-16-27(17-13-21)15-11-19-8-5-4-6-9-19/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: NVFNHFCLSNOZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• IUPAC传统名: N,2-dimethyl-2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• 别名: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.865854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.637297
• LogD (pH = 7.4): -1.1871717
• Log P: 1.7721083
• 摩尔折射率: 121.7643 cm^3
• 极化性: 47.414722 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.22
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7