thiophen-2-yl({1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-4-yl})methanol

• ChemBase编号: 716168
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c2cc(C(=O)N3CCC(C(c4sccc4)O)CC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C18H19N5O2S/c24-17(15-2-1-9-26-15)13-4-7-22(8-5-13)18(25)14-3-6-19-16(10-14)23-11-20-21-12-23/h1-3,6,9-13,17,24H,4-5,7-8H2
• InChIKey: RMFUGKPCXFQKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: thiophen-2-yl({1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-4-yl})methanol
• IUPAC传统名: thiophen-2-yl({1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-4-yl})methanol
• 别名: 2-thienyl{1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92620546
• LogD (pH = 7.4): 0.92651397
• Log P: 0.9265181
• 摩尔折射率: 110.966 cm^3
• 极化性: 37.04264 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.75
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4