3-(cyclopropylmethyl)-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 771853
• 分子式: C14H23NO3S
• 平均质量: 285.40232
• 单一同位素质量: 285.1398646
• SMILES: C1(C(=O)O)(CN(C(=O)CCSC)CCC1)CC1CC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C14H23NO3S/c1-19-8-5-12(16)15-7-2-6-14(10-15,13(17)18)9-11-3-4-11/h11H,2-10H2,1H3,(H,17,18)
• InChIKey: ARDMDBRQVCYJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[3-(methylthio)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.529511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9592168
• LogD (pH = 7.4): -0.81229764
• Log P: 1.9726701
• 摩尔折射率: 76.0178 cm^3
• 极化性: 29.866512 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.04
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6