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

• ChemBase编号: 449489
• 分子式: C18H33N5
• 平均质量: 319.48812
• 单一同位素质量: 319.27359608
• SMILES: n1(c(nnc1C1CCN(CC1)CCCC)CN1CCCC1)CC
• Canonical SMILES: CCCCN1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C18H33N5/c1-3-5-10-21-13-8-16(9-14-21)18-20-19-17(23(18)4-2)15-22-11-6-7-12-22/h16H,3-15H2,1-2H3
• InChIKey: JJNKAHNBFSCJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-butyl-4-[4-ethyl-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): -3.0519412
• LogD (pH = 7.4): -0.16740033
• Log P: 1.8287584
• 摩尔折射率: 98.3256 cm^3
• 极化性: 37.16566 Å^3
• 极化表面积: 37.19 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: 3.05
• LOG S: -3.13
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7