N-methyl-3-(3-methylpiperidin-1-yl)-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 321804
• 分子式: C17H33N3O
• 平均质量: 295.46342
• 单一同位素质量: 295.26236269
• SMILES: C(=O)(CCN1CC(CCC1)C)N(CCN1CCCCC1)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C17H33N3O/c1-16-7-6-11-20(15-16)12-8-17(21)18(2)13-14-19-9-4-3-5-10-19/h16H,3-15H2,1-2H3
• InChIKey: DNEYCJQEAASZOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.736882
• LogD (pH = 7.4): -1.8813399
• Log P: 1.6299247
• 摩尔折射率: 89.1624 cm^3
• 极化性: 34.849754 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -0.57
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6