3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 689685
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC3CC3)CCC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C16H21NO3S/c1-11-7-13(9-21-11)14(18)17-6-2-5-16(10-17,15(19)20)8-12-3-4-12/h7,9,12H,2-6,8,10H2,1H3,(H,19,20)
• InChIKey: ZMOARPXHFGQINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(5-methyl-3-thienyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.673671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3091502
• LogD (pH = 7.4): 0.5313231
• Log P: 3.195004
• 摩尔折射率: 81.7692 cm^3
• 极化性: 31.109205 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.57
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4