4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbut-2-en-1-yl)piperidine

• ChemBase编号: 375429
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1(c(nnc1C1CCN(CC=C(C)C)CC1)CN1CCCCC1)C
• Canonical SMILES: CC(=CCN1CCC(CC1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C19H33N5/c1-16(2)7-12-23-13-8-17(9-14-23)19-21-20-18(22(19)3)15-24-10-5-4-6-11-24/h7,17H,4-6,8-15H2,1-3H3
• InChIKey: UPZTXKWMQAAWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbut-2-en-1-yl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-en-1-yl)piperidine
• 别名: 1-(3-methylbut-2-en-1-yl)-4-[4-methyl-5-(piperidin-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): -2.3745525
• LogD (pH = 7.4): 0.69203913
• Log P: 1.9538662
• 摩尔折射率: 103.4226 cm^3
• 极化性: 38.770733 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.4
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5