4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 494618
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c2cc(C(=O)N3CC(CCc4c(C)cccc4)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-17-5-2-3-7-19(17)9-8-18-6-4-12-26(14-18)22(28)20-10-11-23-21(13-20)27-15-24-25-16-27/h2-3,5,7,10-11,13,15-16,18H,4,6,8-9,12,14H2,1H3
• InChIKey: GQSARHFGVCYIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-({3-[2-(2-methylphenyl)ethyl]-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): 3.2021253
• LogD (pH = 7.4): 3.2024338
• Log P: 3.2024379
• 摩尔折射率: 122.2028 cm^3
• 极化性: 41.24427 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: 2.21
• LOG S: -3.83
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5