2-({4-[4-(pyrimidin-4-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 832849
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C(=O)(N1CCC(c2ncncc2)CC1)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C18H21N3O2S/c22-11-12-24-16-3-1-15(2-4-16)18(23)21-9-6-14(7-10-21)17-5-8-19-13-20-17/h1-5,8,13-14,22H,6-7,9-12H2
• InChIKey: VJWKNVKFJFMBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(pyrimidin-4-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[4-(pyrimidin-4-yl)piperidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-({4-[(4-pyrimidin-4-ylpiperidin-1-yl)carbonyl]phenyl}thio)ethanol

理论计算性质

JChem

• Acid pKa: 15.482794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4272025
• LogD (pH = 7.4): 1.4272295
• Log P: 1.4272299
• 摩尔折射率: 97.2362 cm^3
• 极化性: 36.791878 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.11
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5