4-[4-(3-methylphenoxy)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 379618
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c2cc(C(=O)N3CCC(Oc4cc(ccc4)C)CC3)ccn2)cnnc1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C20H21N5O2/c1-15-3-2-4-18(11-15)27-17-6-9-24(10-7-17)20(26)16-5-8-21-19(12-16)25-13-22-23-14-25/h2-5,8,11-14,17H,6-7,9-10H2,1H3
• InChIKey: FNBSGVJXWVYOFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6160563
• LogD (pH = 7.4): 1.6163648
• Log P: 1.6163688
• 摩尔折射率: 114.2764 cm^3
• 极化性: 38.326424 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: 0.93
• LOG S: -2.64
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4