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

• ChemBase编号: 692913
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1c([nH]nc1C)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1[nH]nc(n1)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H22N6OS/c1-13-21-18(24-23-13)10-25-7-5-14(6-8-25)19(26)22-16-4-2-3-15(9-16)17-11-27-12-20-17/h2-4,9,11-12,14H,5-8,10H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: OCVYFDNUFRGGOH-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-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.537602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3253481
• LogD (pH = 7.4): 2.3095012
• Log P: 2.3944738
• 摩尔折射率: 108.0454 cm^3
• 极化性: 41.21435 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: 2.04
• LOG S: -3.73
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5