[5-({3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 506720
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2CCC(C3CN(Cc4oc(cc4)CO)CC3)CC2)ncccn1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N4O2/c24-14-18-3-2-17(25-18)13-22-9-4-16(12-22)15-5-10-23(11-6-15)19-20-7-1-8-21-19/h1-3,7-8,15-16,24H,4-6,9-14H2
• InChIKey: GDYANPAOYSWINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7476478
• LogD (pH = 7.4): -0.2222299
• Log P: 1.5193982
• 摩尔折射率: 98.4809 cm^3
• 极化性: 37.079685 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.94
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5