1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 406881
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1c([nH]nc1C)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1[nH]nc(n1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H22N6OS/c1-13-21-18(24-23-13)10-25-8-2-3-15(9-25)19(26)22-16-6-4-14(5-7-16)17-11-27-12-20-17/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: RNJODPXXJNVWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.539741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3068758
• LogD (pH = 7.4): 2.4300885
• Log P: 2.4108126
• 摩尔折射率: 107.8914 cm^3
• 极化性: 41.212784 Å^3
• 极化表面积: 86.8 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: 1.96
• LOG S: -3.66
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5