N-benzyl-3-[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]-N-methylpropanamide

• ChemBase编号: 495458
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)C1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H37N3O2/c1-3-26-16-8-7-11-22(26)24(29)27-17-14-20(15-18-27)12-13-23(28)25(2)19-21-9-5-4-6-10-21/h4-6,9-10,20,22H,3,7-8,11-19H2,1-2H3
• InChIKey: YYKRDHANBAHMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-[1-(1-ethylpiperidine-2-carbonyl)piperidin-4-yl]-N-methylpropanamide
• 别名: N-benzyl-3-{1-[(1-ethyl-2-piperidinyl)carbonyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13145861
• LogD (pH = 7.4): 1.9052742
• Log P: 2.798856
• 摩尔折射率: 118.1104 cm^3
• 极化性: 45.963814 Å^3
• 极化表面积: 43.86 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: 3.21
• LOG S: -2.86
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6