3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 793660
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(Cc2ncccc2C)CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)CC1(O)CNCC1
• InChI: InChI=1S/C16H26N4O/c1-14-3-2-5-18-15(14)11-19-7-9-20(10-8-19)13-16(21)4-6-17-12-16/h2-3,5,17,21H,4,6-13H2,1H3
• InChIKey: YFAYRWNNIWRIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
• 别名: 3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7273903
• LogD (pH = 7.4): -3.1079006
• Log P: -0.043551832
• 摩尔折射率: 84.4858 cm^3
• 极化性: 33.35189 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: 0.54
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 4