3-(piperidin-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 700258
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1c(scc1CNC(=O)c1cc(C2CNCCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C20H21N5OS/c26-19(15-5-1-4-14(10-15)16-6-2-7-21-11-16)24-12-17-13-27-20(25-17)18-22-8-3-9-23-18/h1,3-5,8-10,13,16,21H,2,6-7,11-12H2,(H,24,26)
• InChIKey: FIUNTNIVKDLCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 3-(piperidin-3-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• 别名: 3-piperidin-3-yl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.75636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92836416
• LogD (pH = 7.4): -0.0864745
• Log P: 2.406382
• 摩尔折射率: 126.7167 cm^3
• 极化性: 40.1428 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5