N-methyl-3-(2-oxopiperidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 621863
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCCC1)CCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CCN1CCCCC1=O
• InChI: InChI=1S/C23H35N3O2/c1-24(22(27)14-18-26-17-6-5-13-23(26)28)21-12-8-16-25(19-21)15-7-11-20-9-3-2-4-10-20/h2-4,9-10,21H,5-8,11-19H2,1H3
• InChIKey: FDRQIDVQMPZQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxopiperidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-3-(2-oxopiperidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• 别名: N-methyl-3-(2-oxo-1-piperidinyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.74061507
• LogD (pH = 7.4): 0.9110437
• Log P: 2.385953
• 摩尔折射率: 113.3541 cm^3
• 极化性: 44.04644 Å^3
• 极化表面积: 43.86 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: 3.7
• LOG S: -2.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8