1-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 693782
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2sccc2)ncc(CN2CCC(N3CCC(CC3)O)CC2)cn1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H26N4OS/c24-17-5-9-23(10-6-17)16-3-7-22(8-4-16)14-15-12-20-19(21-13-15)18-2-1-11-25-18/h1-2,11-13,16-17,24H,3-10,14H2
• InChIKey: XDXXIQJGSRNXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.072603
• LogD (pH = 7.4): -0.9636615
• Log P: 1.3451878
• 摩尔折射率: 112.7414 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.83
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4