3-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 349352
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: C1(C(=O)O)(CN(Cc2cscc2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1cscc1)CC1CC1
• InChI: InChI=1S/C15H21NO2S/c17-14(18)15(8-12-2-3-12)5-1-6-16(11-15)9-13-4-7-19-10-13/h4,7,10,12H,1-3,5-6,8-9,11H2,(H,17,18)
• InChIKey: BSEMIJAHERNNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(3-thienylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1095047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44996247
• LogD (pH = 7.4): 0.46213186
• Log P: 0.46306935
• 摩尔折射率: 76.3838 cm^3
• 极化性: 29.820166 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.84
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5