1-{1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 471303
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)c1cnc(nc1)c1sccc1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H24N4O2S/c24-16-3-1-7-23(13-16)15-5-8-22(9-6-15)19(25)14-11-20-18(21-12-14)17-4-2-10-26-17/h2,4,10-12,15-16,24H,1,3,5-9,13H2
• InChIKey: RYOXPCQMRWYFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-{[2-(2-thienyl)-5-pyrimidinyl]carbonyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2512102
• LogD (pH = 7.4): -0.6325202
• Log P: 1.0645415
• 摩尔折射率: 112.8497 cm^3
• 极化性: 39.441223 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.47
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3