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

• ChemBase编号: 847583
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(CCN2CCCC2)CCCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCCC1CCN1CCCC1)C
• InChI: InChI=1S/C19H32N4/c1-3-10-23-16-18(17(2)20-23)15-22-13-5-4-8-19(22)9-14-21-11-6-7-12-21/h3,16,19H,1,4-15H2,2H3
• InChIKey: MDSBKAYGUMVXKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.733399
• LogD (pH = 7.4): -0.2550569
• Log P: 2.5996575
• 摩尔折射率: 109.496 cm^3
• 极化性: 37.89499 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.35
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7