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

• ChemBase编号: 550972
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)Nc1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H21N5O2S/c25-18(17-5-2-10-27-17)14-6-8-23(9-7-14)19(26)22-15-3-1-4-16(11-15)24-12-20-21-13-24/h1-5,10-14,18,25H,6-9H2,(H,22,26)
• InChIKey: UBUJDPIULGAPNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.123706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6031218
• LogD (pH = 7.4): 1.603255
• Log P: 1.6032575
• 摩尔折射率: 117.2707 cm^3
• 极化性: 39.90865 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.02
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4