4-[5-(2-chloro-4-fluorophenyl)-3-(cyclopropylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 324273
• 分子式: C18H22ClFN4
• 平均质量: 348.8454832
• 单一同位素质量: 348.15170262
• SMILES: c1(n(nc(n1)CC1CC1)C1CCN(CC1)C)c1c(cc(cc1)F)Cl
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccc(cc1Cl)F)CC1CC1
• InChI: InChI=1S/C18H22ClFN4/c1-23-8-6-14(7-9-23)24-18(15-5-4-13(20)11-16(15)19)21-17(22-24)10-12-2-3-12/h4-5,11-12,14H,2-3,6-10H2,1H3
• InChIKey: NXIIZYJENNIYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-chloro-4-fluorophenyl)-3-(cyclopropylmethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[5-(2-chloro-4-fluorophenyl)-3-(cyclopropylmethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-[5-(2-chloro-4-fluorophenyl)-3-(cyclopropylmethyl)-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): 0.6575955
• LogD (pH = 7.4): 2.3354733
• Log P: 3.8885264
• 摩尔折射率: 116.3081 cm^3
• 极化性: 36.39524 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.54
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4