1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 623465
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-3-8-22-13-17(16(2)19-22)12-21-11-6-7-18(23,15-21)14-20-9-4-5-10-20/h3,13,23H,1,4-12,14-15H2,2H3
• InChIKey: DCLQQFZALAXEAQ-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}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4029565
• LogD (pH = 7.4): -1.2402179
• Log P: 1.3287959
• 摩尔折射率: 106.2115 cm^3
• 极化性: 36.650944 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 1.68
• LOG S: -1.95
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6