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

• ChemBase编号: 522968
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2cc(c3nc(sc3)C)ccc2)CC1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)NC(=O)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H22N6OS/c1-12-20-18(24-23-12)14-6-8-25(9-7-14)19(26)22-16-5-3-4-15(10-16)17-11-27-13(2)21-17/h3-5,10-11,14H,6-9H2,1-2H3,(H,22,26)(H,20,23,24)
• InChIKey: VYHDRYBAPNQAOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.136789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9419806
• LogD (pH = 7.4): 2.9349856
• Log P: 2.9426584
• 摩尔折射率: 107.5272 cm^3
• 极化性: 40.74534 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.13
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3