2-{[3-({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 846113
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(NCC1CN(Cc2occc2)CCC1)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H25N3O4/c24-19(25)12-21-17-6-1-5-16(10-17)20(26)22-11-15-4-2-8-23(13-15)14-18-7-3-9-27-18/h1,3,5-7,9-10,15,21H,2,4,8,11-14H2,(H,22,26)(H,24,25)
• InChIKey: BHNBGAFWNCTZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[3-({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• 别名: ({3-[({[1-(2-furylmethyl)piperidin-3-yl]methyl}amino)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.0682168
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4774795
• LogD (pH = 7.4): -1.4552333
• Log P: -1.4278985
• 摩尔折射率: 103.4853 cm^3
• 极化性: 38.668213 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.83
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 8