4-[3-cyclopentyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 699571
• 分子式: C16H25F3N4
• 平均质量: 330.3917096
• 单一同位素质量: 330.20313148
• SMILES: n1n(c(nc1C1CCCC1)CCC(F)(F)F)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C16H25F3N4/c1-22-10-7-13(8-11-22)23-14(6-9-16(17,18)19)20-15(21-23)12-4-2-3-5-12/h12-13H,2-11H2,1H3
• InChIKey: IDVJKNOLVSZHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopentyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[3-cyclopentyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-[3-cyclopentyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13069537
• LogD (pH = 7.4): 1.8905212
• Log P: 3.1483717
• 摩尔折射率: 95.2641 cm^3
• 极化性: 31.124357 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.09
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5