3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase编号: 705729
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(NC(=O)c2cc(CN3CC=CCC3)ccc2)snnc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC=CC1)Nc1cnns1
• InChI: InChI=1S/C15H16N4OS/c20-15(17-14-10-16-18-21-14)13-6-4-5-12(9-13)11-19-7-2-1-3-8-19/h1-2,4-6,9-10H,3,7-8,11H2,(H,17,20)
• InChIKey: PGDIBUIUORMERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-(1,2,3-thiadiazol-5-yl)benzamide
• 别名: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-1,2,3-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.97846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2437267
• LogD (pH = 7.4): 1.9431494
• Log P: 2.405613
• 摩尔折射率: 86.6967 cm^3
• 极化性: 31.483427 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.7
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4