4-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 542620
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(c2cc(C(=O)N3CC(c4ccccc4)(CCC3)C)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-20(17-6-3-2-4-7-17)9-5-11-24(13-20)19(26)16-8-10-21-18(12-16)25-14-22-23-15-25/h2-4,6-8,10,12,14-15H,5,9,11,13H2,1H3
• InChIKey: HLQPLXZZVFTUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-(3-methyl-3-phenylpiperidine-1-carbonyl)-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-[(3-methyl-3-phenylpiperidin-1-yl)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): 2.1775682
• LogD (pH = 7.4): 2.177876
• Log P: 2.17788
• 摩尔折射率: 112.3577 cm^3
• 极化性: 37.713623 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.44
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3