4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase编号: 415165
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H31N5/c1-25-21(18-27-13-5-6-14-27)23-24-22(25)20-11-16-26(17-12-20)15-7-10-19-8-3-2-4-9-19/h2-4,7-10,20H,5-6,11-18H2,1H3/b10-7+
• InChIKey: ZPOVFTKOUXLHNO-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8213589
• LogD (pH = 7.4): 1.3508611
• Log P: 2.4824402
• 摩尔折射率: 114.6346 cm^3
• 极化性: 42.92954 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.48
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6