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

• ChemBase编号: 671736
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCCC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCCCCC1)Cn1cncc1
• InChI: InChI=1S/C19H30N6/c1-23-18(14-24-13-10-20-15-24)21-22-19(23)16-8-11-25(12-9-16)17-6-4-2-3-5-7-17/h10,13,15-17H,2-9,11-12,14H2,1H3
• InChIKey: ILSLHVQOCTYZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cycloheptyl-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cycloheptyl-4-[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): -2.105948
• LogD (pH = 7.4): -0.69047135
• Log P: 1.8743756
• 摩尔折射率: 101.699 cm^3
• 极化性: 38.282043 Å^3
• 极化表面积: 51.77 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: 2.58
• LOG S: -2.89
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4