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

• ChemBase编号: 779283
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1(cnnc1)CCN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CCn1cnnc1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H22N6OS/c26-19(23-17-3-1-2-16(10-17)18-11-27-14-20-18)15-4-6-24(7-5-15)8-9-25-12-21-22-13-25/h1-3,10-15H,4-9H2,(H,23,26)
• InChIKey: QMDHGDKUDUBILQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5762765
• LogD (pH = 7.4): 0.16674305
• Log P: 1.3359257
• 摩尔折射率: 108.7766 cm^3
• 极化性: 41.224037 Å^3
• 极化表面积: 75.94 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: 1.82
• LOG S: -3.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6