methyl 3-(furan-3-amido)-5-({[4-(piperidin-1-ylmethyl)phenyl]formamido}methyl)benzoate

• ChemBase编号: 686766
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2ccc(CN3CCCCC3)cc2)cocc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)CN2CCCCC2)cc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C27H29N3O5/c1-34-27(33)23-13-20(14-24(15-23)29-26(32)22-9-12-35-18-22)16-28-25(31)21-7-5-19(6-8-21)17-30-10-3-2-4-11-30/h5-9,12-15,18H,2-4,10-11,16-17H2,1H3,(H,28,31)(H,29,32)
• InChIKey: AJMQGGUVUPVOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-5-({[4-(piperidin-1-ylmethyl)phenyl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-(furan-3-amido)-5-({[4-(piperidin-1-ylmethyl)phenyl]formamido}methyl)benzoate
• 别名: methyl 3-(3-furoylamino)-5-({[4-(1-piperidinylmethyl)benzoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 11.042376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62542623
• LogD (pH = 7.4): 2.2422228
• Log P: 3.7994056
• 摩尔折射率: 135.4026 cm^3
• 极化性: 50.344162 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.76
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 8