3-ethyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 637214
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(o1)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-2-18(17(22)23)8-5-11-20(13-18)16(21)15-7-6-14(24-15)12-19-9-3-4-10-19/h6-7H,2-5,8-13H2,1H3,(H,22,23)
• InChIKey: DKZAQQHPKXOVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[5-(1-pyrrolidinylmethyl)-2-furoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.016657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8863498
• LogD (pH = 7.4): -0.972437
• Log P: -0.88148385
• 摩尔折射率: 90.6118 cm^3
• 极化性: 34.593853 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.91
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5