1-({4-[(5-cyano-1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 777755
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(NC(=O)c2ccc(CN3CC(C(=O)N)CCC3)cc2)ncc(s1)C#N
• Canonical SMILES: N#Cc1cnc(s1)NC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H19N5O2S/c19-8-15-9-21-18(26-15)22-17(25)13-5-3-12(4-6-13)10-23-7-1-2-14(11-23)16(20)24/h3-6,9,14H,1-2,7,10-11H2,(H2,20,24)(H,21,22,25)
• InChIKey: GXLZDHWFEPEBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(5-cyano-1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(5-cyano-1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(4-{[(5-cyano-1,3-thiazol-2-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.051418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3591686
• LogD (pH = 7.4): 0.29714423
• Log P: 1.7601813
• 摩尔折射率: 100.3717 cm^3
• 极化性: 37.506775 Å^3
• 极化表面积: 112.11 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: 1.01
• LOG S: -3.02
• 极化表面积: 112.11 Å^2
• 可自由旋转的化学键: 5