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

• ChemBase编号: 663854
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n1(c(nnc1C1CCN(CC2CCCCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC1CCCCC1)Cn1cncc1
• InChI: InChI=1S/C20H32N6/c1-2-26-19(15-25-13-10-21-16-25)22-23-20(26)18-8-11-24(12-9-18)14-17-6-4-3-5-7-17/h10,13,16-18H,2-9,11-12,14-15H2,1H3
• InChIKey: SSKIVHFUNFVFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclohexylmethyl)-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): -1.8543253
• LogD (pH = 7.4): -0.28461614
• Log P: 2.1016276
• 摩尔折射率: 106.5774 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.41
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6