N-[4-(3-methylphenyl)phenyl]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 734752
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(cnnc1)CCN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CCn1cnnc1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H27N5O/c1-18-3-2-4-21(15-18)19-5-7-22(8-6-19)26-23(29)20-9-11-27(12-10-20)13-14-28-16-24-25-17-28/h2-8,15-17,20H,9-14H2,1H3,(H,26,29)
• InChIKey: GCJHIGJADNCZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: N-(3'-methylbiphenyl-4-yl)-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.112792194
• LogD (pH = 7.4): 1.628798
• Log P: 2.804704
• 摩尔折射率: 118.9814 cm^3
• 极化性: 45.236 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6