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

• ChemBase编号: 459178
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(sc(nn1)CC)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCc1nnc(s1)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H29N5OS/c1-3-18-22-23-20(27-18)25-13-6-7-16(15-25)9-10-19(26)24(2)14-11-17-8-4-5-12-21-17/h4-5,8,12,16H,3,6-7,9-11,13-15H2,1-2H3
• InChIKey: WYFSKJLHIUPNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-N-methyl-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): 2.5701232
• LogD (pH = 7.4): 2.613531
• Log P: 2.6141157
• 摩尔折射率: 110.0882 cm^3
• 极化性: 41.418304 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.84
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8