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

• ChemBase编号: 546739
• 分子式: C21H31N5OS
• 平均质量: 401.56874
• 单一同位素质量: 401.22493164
• SMILES: c1(sc(nn1)C(C)C)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)c1nnc(s1)C(C)C
• InChI: InChI=1S/C21H31N5OS/c1-16(2)20-23-24-21(28-20)26-13-6-7-17(15-26)9-10-19(27)25(3)14-11-18-8-4-5-12-22-18/h4-5,8,12,16-17H,6-7,9-11,13-15H2,1-3H3
• InChIKey: JYFYKXJTVLERBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(5-isopropyl-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): 3.113113
• LogD (pH = 7.4): 3.1565173
• Log P: 3.1571019
• 摩尔折射率: 114.6627 cm^3
• 极化性: 43.256477 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: 1.64
• LOG S: -2.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8