methyl 4-[(4-{[3-(furan-2-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 442673
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C25H26N2O4/c1-30-25(29)20-9-7-18(8-10-20)17-27-13-11-19(12-14-27)24(28)26-22-5-2-4-21(16-22)23-6-3-15-31-23/h2-10,15-16,19H,11-14,17H2,1H3,(H,26,28)
• InChIKey: LXKMGPXGRXYDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{[3-(furan-2-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{[3-(furan-2-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-{[4-({[3-(2-furyl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.77813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3047866
• LogD (pH = 7.4): 3.064646
• Log P: 4.133004
• 摩尔折射率: 120.8123 cm^3
• 极化性: 47.04367 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.62
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6