3-[(3-methylpiperidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 590460
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N(c1nccs1)C(=O)c1cc(CN2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H21N3OS/c1-13-4-3-8-20(11-13)12-14-5-2-6-15(10-14)16(21)19-17-18-7-9-22-17/h2,5-7,9-10,13H,3-4,8,11-12H2,1H3,(H,18,19,21)
• InChIKey: YFALZGUUQACBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methylpiperidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 3-[(3-methylpiperidin-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
• 别名: 3-[(3-methylpiperidin-1-yl)methyl]-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.15352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6411949
• LogD (pH = 7.4): 2.3810067
• Log P: 3.5649092
• 摩尔折射率: 91.4295 cm^3
• 极化性: 34.403862 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4