1,4-dimethyl 2-{[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]amino}butanedioate

• ChemBase编号: 758684
• 分子式: C25H30FN3O5
• 平均质量: 471.5212032
• 单一同位素质量: 471.2169493
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(NC(CC(=O)OC)C(=O)OC)CC1
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H30FN3O5/c1-33-23(30)15-22(25(32)34-2)28-19-11-13-29(14-12-19)20-9-7-17(8-10-20)24(31)27-16-18-5-3-4-6-21(18)26/h3-10,19,22,28H,11-16H2,1-2H3,(H,27,31)
• InChIKey: RBMBFTNAGKIKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-{[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]amino}butanedioate
• IUPAC传统名: 1,4-dimethyl 2-{[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]amino}butanedioate
• 别名: dimethyl N-[1-(4-{[(2-fluorobenzyl)amino]carbonyl}phenyl)-4-piperidinyl]aspartate

理论计算性质

JChem

• Acid pKa: 15.570494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7616876
• LogD (pH = 7.4): 2.3471775
• Log P: 2.3632631
• 摩尔折射率: 125.5992 cm^3
• 极化性: 48.03147 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.96
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9