3-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 732557
• 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(Cc2sccc2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1cccs1)CC1CC1
• InChI: InChI=1S/C15H21NO2S/c17-14(18)15(9-12-4-5-12)6-2-7-16(11-15)10-13-3-1-8-19-13/h1,3,8,12H,2,4-7,9-11H2,(H,17,18)
• InChIKey: RPIXXEPALPEJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(2-thienylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0867705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58193403
• LogD (pH = 7.4): 0.59424096
• Log P: 0.5946746
• 摩尔折射率: 76.1679 cm^3
• 极化性: 29.822767 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