2-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 763374
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(c(nnc1)CC1CCN(C(=O)c2ncccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C20H21N5O/c26-20(18-8-4-5-11-21-18)24-12-9-16(10-13-24)14-19-23-22-15-25(19)17-6-2-1-3-7-17/h1-8,11,15-16H,9-10,12-14H2
• InChIKey: WPJOUVMVONIKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridine
• 别名: 2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8230284
• LogD (pH = 7.4): 1.8234915
• Log P: 1.8234974
• 摩尔折射率: 111.3775 cm^3
• 极化性: 38.3096 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4