3-(piperidin-1-ylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 749591
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(ncc(CN2CC(CN3CCCCC3)(CC2)O)cn1)c1ncccc1
• Canonical SMILES: OC1(CCN(C1)Cc1cnc(nc1)c1ccccn1)CN1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(15-24-9-4-1-5-10-24)7-11-25(16-20)14-17-12-22-19(23-13-17)18-6-2-3-8-21-18/h2-3,6,8,12-13,26H,1,4-5,7,9-11,14-16H2
• InChIKey: FHQRXEQMOOYHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• 别名: 3-(piperidin-1-ylmethyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2519124
• LogD (pH = 7.4): -1.0487467
• Log P: 1.3530211
• 摩尔折射率: 113.0568 cm^3
• 极化性: 40.40328 Å^3
• 极化表面积: 65.38 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.02
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5