2-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1-methylpiperidine

• ChemBase编号: 735455
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1n(c(nc1C1CC1)CCC1N(C)CCCC1)c1ccccc1
• Canonical SMILES: CN1CCCCC1CCc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H26N4/c1-22-14-6-5-7-16(22)12-13-18-20-19(15-10-11-15)21-23(18)17-8-3-2-4-9-17/h2-4,8-9,15-16H,5-7,10-14H2,1H3
• InChIKey: UBGPNAMPGYGJFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6344603
• LogD (pH = 7.4): 2.2346523
• Log P: 3.971399
• 摩尔折射率: 94.7537 cm^3
• 极化性: 36.715298 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: 3.89
• LOG S: -3.77
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5