1-cycloheptanecarbonyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 438176
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)C2CCCCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C1CCCCCC1
• InChI: InChI=1S/C20H30N6O/c1-24-18(14-25-12-10-21-15-25)22-23-19(24)17-9-6-11-26(13-17)20(27)16-7-4-2-3-5-8-16/h10,12,15-17H,2-9,11,13-14H2,1H3
• InChIKey: ISEBYHKMGXSZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptanecarbonyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cycloheptanecarbonyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cycloheptylcarbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0459356
• LogD (pH = 7.4): 1.5106996
• Log P: 1.571409
• 摩尔折射率: 106.0042 cm^3
• 极化性: 39.89569 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4