3-(2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 855071
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C19H23N3O2S/c1-25-19-20-12-15(13-21-19)18(24)22-10-3-2-6-16(22)9-8-14-5-4-7-17(23)11-14/h4-5,7,11-13,16,23H,2-3,6,8-10H2,1H3
• InChIKey: LSEMLVCNRDOVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 3-(2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)phenol
• 别名: 3-[2-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-2-piperidinyl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7189522
• LogD (pH = 7.4): 3.715306
• Log P: 3.719002
• 摩尔折射率: 102.0607 cm^3
• 极化性: 38.654434 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: 2.54
• LOG S: -3.4
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5