1-(5-methylthiophene-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 600216
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H19NO4S/c1-13-7-8-15(24-13)16(20)19-11-9-18(10-12-19,17(21)22)23-14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,21,22)
• InChIKey: VMXMVDOSFWJNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylthiophene-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methylthiophene-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(5-methyl-2-thienyl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9114542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5936642
• LogD (pH = 7.4): -0.019314386
• Log P: 3.188322
• 摩尔折射率: 90.9846 cm^3
• 极化性: 34.745758 Å^3
• 极化表面积: 66.84 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: 2.87
• LOG S: -4.17
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4