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

• ChemBase编号: 786377
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1(c(nnc1C1CCN(CC2CCCCC2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CC1CCCCC1)CN1CCCC1
• InChI: InChI=1S/C20H35N5/c1-23-19(16-24-11-5-6-12-24)21-22-20(23)18-9-13-25(14-10-18)15-17-7-3-2-4-8-17/h17-18H,2-16H2,1H3
• InChIKey: PDCUANPIHJVPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclohexylmethyl)-4-[4-methyl-5-(pyrrolidin-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): -2.7296283
• LogD (pH = 7.4): -0.20351748
• Log P: 2.2623348
• 摩尔折射率: 105.4484 cm^3
• 极化性: 40.1209 Å^3
• 极化表面积: 37.19 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: 3.51
• LOG S: -3.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5