N-methyl-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 777988
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(nns1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C20H27N5O2S/c1-15-19(28-23-22-15)20(27)25-12-5-6-16(14-25)8-9-18(26)24(2)13-10-17-7-3-4-11-21-17/h3-4,7,11,16H,5-6,8-10,12-14H2,1-2H3
• InChIKey: PUKLTRCGDONMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3297411
• LogD (pH = 7.4): 1.3731303
• Log P: 1.3737148
• 摩尔折射率: 109.3329 cm^3
• 极化性: 41.344334 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.42
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 7