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

• ChemBase编号: 317898
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(nnc1)CC1CCN(C(=O)c2cc(ncc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-28-20-14-17(7-10-22-20)21(27)25-11-8-16(9-12-25)13-19-24-23-15-26(19)18-5-3-2-4-6-18/h2-7,10,14-16H,8-9,11-13H2,1H3
• InChIKey: YDXRQPQMVHJOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methoxy-4-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}pyridine
• 别名: 2-methoxy-4-({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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8739545
• LogD (pH = 7.4): 1.8744273
• Log P: 1.8744333
• 摩尔折射率: 118.5262 cm^3
• 极化性: 40.82735 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5