N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 481133
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1scnc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cncs1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c26-21(19-8-4-5-11-25(19)14-18-13-22-15-28-18)24-16-9-10-20(23-12-16)27-17-6-2-1-3-7-17/h1-3,6-7,9-10,12-13,15,19H,4-5,8,11,14H2,(H,24,26)
• InChIKey: FVBWNYNIVOLJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide
• 别名: N-(6-phenoxypyridin-3-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.361503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.66464
• LogD (pH = 7.4): 3.521696
• Log P: 3.5575547
• 摩尔折射率: 110.2398 cm^3
• 极化性: 42.018097 Å^3
• 极化表面积: 67.35 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: 1.77
• LOG S: -3.59
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6