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

• ChemBase编号: 766882
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n1(c(nnc1C1CCN(CC1)CCCC1CCCC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCCC1CCCC1)Cn1cncc1
• InChI: InChI=1S/C20H32N6/c1-24-19(15-26-14-10-21-16-26)22-23-20(24)18-8-12-25(13-9-18)11-4-7-17-5-2-3-6-17/h10,14,16-18H,2-9,11-13,15H2,1H3
• InChIKey: CGVAGSHPGIUZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopentylpropyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(3-cyclopentylpropyl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-cyclopentylpropyl)-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): -1.7125477
• LogD (pH = 7.4): 0.22614728
• Log P: 2.1114345
• 摩尔折射率: 106.5068 cm^3
• 极化性: 40.123566 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.39
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7