N-methyl-3-[1-(propane-1-sulfonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 846408
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: S(=O)(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H31N3O3S/c1-3-15-26(24,25)22-13-6-7-17(16-22)9-10-19(23)21(2)14-11-18-8-4-5-12-20-18/h4-5,8,12,17H,3,6-7,9-11,13-16H2,1-2H3
• InChIKey: SKHQHVGNDDBYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(propane-1-sulfonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(propane-1-sulfonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[1-(propylsulfonyl)-3-piperidinyl]-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.149578
• LogD (pH = 7.4): 1.192967
• Log P: 1.1935515
• 摩尔折射率: 102.9862 cm^3
• 极化性: 41.012283 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.41
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6