4-[(6-methylpyridin-3-yl)oxy]-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 712234
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)Cc1sccc1C)C(=O)O
• InChI: InChI=1S/C18H22N2O3S/c1-13-5-10-24-16(13)12-20-8-6-18(7-9-20,17(21)22)23-15-4-3-14(2)19-11-15/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,22)
• InChIKey: RKJSTBMLHGSXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-1-[(3-methyl-2-thienyl)methyl]piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.32
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.2639986
• LogD (pH = 7.4): -0.12723155
• Log P: -0.124355465
• 摩尔折射率: 93.075 cm^3
• 极化性: 36.095024 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6563962
• 质子受体: 5