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

• ChemBase编号: 364830
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2sccc2)ncc(CN2CC(CN3CCCCC3)(CC2)O)cn1
• Canonical SMILES: OC1(CCN(C1)Cc1cnc(nc1)c1cccs1)CN1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c24-19(14-22-7-2-1-3-8-22)6-9-23(15-19)13-16-11-20-18(21-12-16)17-5-4-10-25-17/h4-5,10-12,24H,1-3,6-9,13-15H2
• InChIKey: UITHZWDBQGBAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7729678
• LogD (pH = 7.4): -0.56440747
• Log P: 1.8393059
• 摩尔折射率: 112.4756 cm^3
• 极化性: 39.9549 Å^3
• 极化表面积: 52.49 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: 2.14
• LOG S: -2.63
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5