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

• ChemBase编号: 336641
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCCC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCCCCC1)Cn1cncc1
• InChI: InChI=1S/C20H32N6/c1-2-26-19(15-24-14-11-21-16-24)22-23-20(26)17-9-12-25(13-10-17)18-7-5-3-4-6-8-18/h11,14,16-18H,2-10,12-13,15H2,1H3
• InChIKey: GSCBZSMVHQWNOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cycloheptyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cycloheptyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -1.7489178
• LogD (pH = 7.4): -0.331908
• Log P: 2.2311835
• 摩尔折射率: 106.4476 cm^3
• 极化性: 40.123383 Å^3
• 极化表面积: 51.77 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: 3.11
• LOG S: -3.45
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5