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

• ChemBase编号: 582708
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(CC2(CCNC2)O)CCN(CCc2ccncc2)CC1
• Canonical SMILES: OC1(CNCC1)CN1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C16H26N4O/c21-16(4-7-18-13-16)14-20-11-9-19(10-12-20)8-3-15-1-5-17-6-2-15/h1-2,5-6,18,21H,3-4,7-14H2
• InChIKey: WOOUUJFCRQJFQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: 0.54
• 极化表面积: 51.63 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.016075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.9468055
• LogD (pH = 7.4): -3.8272974
• Log P: -0.3497839
• 摩尔折射率: 84.7218 cm^3
• 极化性: 33.352295 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 5