4-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 472259
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c25-21(20-10-9-19(28-20)15-23-11-1-2-12-23)24-13-3-4-18(14-24)16-5-7-17(8-6-16)22(26)27/h5-10,18H,1-4,11-15H2,(H,26,27)
• InChIKey: OCQCRPBIWGGDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0671945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10717166
• LogD (pH = 7.4): -0.19199507
• Log P: -0.10133491
• 摩尔折射率: 107.2467 cm^3
• 极化性: 40.444656 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: 2.62
• LOG S: -4.23
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5