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

• ChemBase编号: 699724
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c1(NC(=O)c2cc(CN3CC=CCC3)ccc2)ncc(s1)C#N
• Canonical SMILES: N#Cc1cnc(s1)NC(=O)c1cccc(c1)CN1CCC=CC1
• InChI: InChI=1S/C17H16N4OS/c18-10-15-11-19-17(23-15)20-16(22)14-6-4-5-13(9-14)12-21-7-2-1-3-8-21/h1-2,4-6,9,11H,3,7-8,12H2,(H,19,20,22)
• InChIKey: CBBNJMODOPSYNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.026989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8229407
• LogD (pH = 7.4): 2.5216303
• Log P: 2.9824576
• 摩尔折射率: 93.4262 cm^3
• 极化性: 34.178276 Å^3
• 极化表面积: 69.02 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: 2.34
• LOG S: -3.83
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4