3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase编号: 777765
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(ncns1)NC(=O)c1cc(CN2CC(Cn3cncc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCC(C1)Cn1cncc1)Nc1ncns1
• InChI: InChI=1S/C19H22N6OS/c26-18(23-19-21-13-22-27-19)17-5-1-3-15(9-17)10-24-7-2-4-16(11-24)12-25-8-6-20-14-25/h1,3,5-6,8-9,13-14,16H,2,4,7,10-12H2,(H,21,22,23,26)
• InChIKey: DZSZRDGAOMKLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC传统名: 3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• 别名: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.452973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61479324
• LogD (pH = 7.4): 1.3466517
• Log P: 2.337686
• 摩尔折射率: 108.7209 cm^3
• 极化性: 39.902275 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.94
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6