1-(2-{3-methyl-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyrazol-1-yl}ethyl)-4-(prop-2-en-1-yl)piperazine

• ChemBase编号: 523791
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: c1(c(nn(c1)CCN1CCN(CC1)CC=C)C)CN1CC(CCC1)C
• Canonical SMILES: C=CCN1CCN(CC1)CCn1cc(c(n1)C)CN1CCCC(C1)C
• InChI: InChI=1S/C20H35N5/c1-4-7-22-9-11-23(12-10-22)13-14-25-17-20(19(3)21-25)16-24-8-5-6-18(2)15-24/h4,17-18H,1,5-16H2,2-3H3
• InChIKey: MGOMUFJRZKUFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-methyl-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyrazol-1-yl}ethyl)-4-(prop-2-en-1-yl)piperazine
• IUPAC传统名: 1-(2-{3-methyl-4-[(3-methylpiperidin-1-yl)methyl]pyrazol-1-yl}ethyl)-4-(prop-2-en-1-yl)piperazine
• 别名: 1-allyl-4-(2-{3-methyl-4-[(3-methylpiperidin-1-yl)methyl]-1H-pyrazol-1-yl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3408854
• LogD (pH = 7.4): 0.08015311
• Log P: 2.2862258
• 摩尔折射率: 117.9411 cm^3
• 极化性: 41.181328 Å^3
• 极化表面积: 27.54 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: 1.92
• LOG S: -2.35
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7