1-(cyclohex-3-ene-1-carbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 341808
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(nnc1)CC1CCN(C(=O)C2CC=CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1c1ccccc1)C1CCC=CC1
• InChI: InChI=1S/C21H26N4O/c26-21(18-7-3-1-4-8-18)24-13-11-17(12-14-24)15-20-23-22-16-25(20)19-9-5-2-6-10-19/h1-3,5-6,9-10,16-18H,4,7-8,11-15H2
• InChIKey: XIUXMVSYJYRHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.552271
• LogD (pH = 7.4): 2.5527198
• Log P: 2.5527256
• 摩尔折射率: 115.5547 cm^3
• 极化性: 39.911167 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.25