1-{2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 725457
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(N2CCN(Cc3cc4c(OCO4)cc3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N5O3/c26-16-4-6-25(13-16)19-3-5-21-20(22-19)24-9-7-23(8-10-24)12-15-1-2-17-18(11-15)28-14-27-17/h1-3,5,11,16,26H,4,6-10,12-14H2
• InChIKey: OEHUSWMFMQQNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.090794034
• LogD (pH = 7.4): 1.8733118
• Log P: 1.9919927
• 摩尔折射率: 107.1275 cm^3
• 极化性: 40.153534 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.06
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 4