N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 490748
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1)CNC(=O)c1cc(C2CNCCC2)ccc1)C1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(17-7-4-6-16(12-17)18-8-5-11-22-13-18)23-14-20-25-24-15-26(20)19-9-2-1-3-10-19/h4,6-7,12,15,18-19,22H,1-3,5,8-11,13-14H2,(H,23,27)
• InChIKey: OYJSVGDVOQOFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.815258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.243995
• LogD (pH = 7.4): -0.50140136
• Log P: 1.9722453
• 摩尔折射率: 108.3986 cm^3
• 极化性: 40.69387 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5