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

• ChemBase编号: 630881
• 分子式: C18H20ClNO3S
• 平均质量: 365.8743
• 单一同位素质量: 365.08524219
• SMILES: C1(C(=O)O)(Oc2ccc(Cl)cc2)CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)Cc1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C18H20ClNO3S/c1-13-2-7-16(24-13)12-20-10-8-18(9-11-20,17(21)22)23-15-5-3-14(19)4-6-15/h2-7H,8-12H2,1H3,(H,21,22)
• InChIKey: RCGPDPIDPUYTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.68676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7019063
• LogD (pH = 7.4): 1.694298
• Log P: 1.7052908
• 摩尔折射率: 95.4603 cm^3
• 极化性: 37.105385 Å^3
• 极化表面积: 49.77 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: 1.82
• LOG S: -5.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5