N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 514034
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1)c1c(nccc1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)c1cccnc1C)C
• InChI: InChI=1S/C22H34N4O2/c1-17-20(7-4-12-23-17)22(28)26-13-5-6-18(16-26)8-9-21(27)25(3)19-10-14-24(2)15-11-19/h4,7,12,18-19H,5-6,8-11,13-16H2,1-3H3
• InChIKey: HCRPPKDAOXUFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-{1-[(2-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 摩尔折射率: 111.9121 cm^3
• 极化性: 42.930573 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3291364
• LogD (pH = 7.4): -0.5445795
• Log P: 0.63638616

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.38