3-({1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 587363
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c2cc(C(=O)N3CCC(CC3)Oc3cnccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H19N5O2/c25-19(15-3-1-4-16(11-15)24-13-21-22-14-24)23-9-6-17(7-10-23)26-18-5-2-8-20-12-18/h1-5,8,11-14,17H,6-7,9-10H2
• InChIKey: KJJHSDYDCRJHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-({1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44011286
• LogD (pH = 7.4): 0.5075405
• Log P: 0.50848985
• 摩尔折射率: 108.9217 cm^3
• 极化性: 37.221058 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 0.67
• LOG S: -2.32
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4