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

• ChemBase编号: 343676
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c2cc(C(=O)N3CC(CCc4ccccc4)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21(19-10-11-22-20(13-19)26-15-23-24-16-26)25-12-4-7-18(14-25)9-8-17-5-2-1-3-6-17/h1-3,5-6,10-11,13,15-16,18H,4,7-9,12,14H2
• InChIKey: ZEPDSQAXVJCJCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.688704
• LogD (pH = 7.4): 2.6890125
• Log P: 2.6890163
• 摩尔折射率: 117.1616 cm^3
• 极化性: 39.48029 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.33
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5