4-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine

• ChemBase编号: 420484
• 分子式: C21H36N4
• 平均质量: 344.53734
• 单一同位素质量: 344.29399717
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(C1)C1CCN(CC1)CC(C)C)C
• InChI: InChI=1S/C21H36N4/c1-5-9-25-16-21(18(4)22-25)15-24-12-8-20(14-24)19-6-10-23(11-7-19)13-17(2)3/h5,16-17,19-20H,1,6-15H2,2-4H3
• InChIKey: OPJKMYLLTAROIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-3-yl)-1-(2-methylpropyl)piperidine
• 别名: 4-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4609277
• LogD (pH = 7.4): -1.0263456
• Log P: 3.1948876
• 摩尔折射率: 118.6896 cm^3
• 极化性: 41.586273 Å^3
• 极化表面积: 24.3 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: 3.75
• LOG S: -3.45
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6