4-(2-methoxyphenoxy)-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 316545
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C19H23NO4S/c1-14-7-8-15(25-14)13-20-11-9-19(10-12-20,18(21)22)24-17-6-4-3-5-16(17)23-2/h3-8H,9-13H2,1-2H3,(H,21,22)
• InChIKey: ZTLGCOBHOBTWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-[(5-methyl-2-thienyl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6364477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94083065
• LogD (pH = 7.4): 0.93067384
• Log P: 0.94375265
• 摩尔折射率: 97.1187 cm^3
• 极化性: 37.749516 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.78
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6