1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 490162
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H22N2O3S/c1-13-3-6-16(19-11-13)18(22)7-9-20(10-8-18)17(21)15-5-4-14(24-15)12-23-2/h3-6,11,22H,7-10,12H2,1-2H3
• InChIKey: AMLFRUJOEIATSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.39756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7216465
• LogD (pH = 7.4): 1.838503
• Log P: 1.8402364
• 摩尔折射率: 93.9097 cm^3
• 极化性: 35.788296 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.41
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4