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

• ChemBase编号: 778317
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(c(nnc1C1CCN(CC2CCCCC2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CC1CCCCC1)Cn1cncc1
• InChI: InChI=1S/C19H30N6/c1-23-18(14-25-12-9-20-15-25)21-22-19(23)17-7-10-24(11-8-17)13-16-5-3-2-4-6-16/h9,12,15-17H,2-8,10-11,13-14H2,1H3
• InChIKey: PSCZHGPAGFMLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclohexylmethyl)-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): -2.211439
• LogD (pH = 7.4): -0.6431661
• Log P: 1.7448196
• 摩尔折射率: 101.8288 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.86
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5