1,4-dimethyl 2-[(1-{4-[2-(3-chlorophenyl)acetamido]phenyl}piperidin-4-yl)amino]butanedioate

• ChemBase编号: 525950
• 分子式: C25H30ClN3O5
• 平均质量: 487.9758
• 单一同位素质量: 487.18739876
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(NC(CC(=O)OC)C(=O)OC)CC1
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC1CCN(CC1)c1ccc(cc1)NC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H30ClN3O5/c1-33-24(31)16-22(25(32)34-2)27-20-10-12-29(13-11-20)21-8-6-19(7-9-21)28-23(30)15-17-4-3-5-18(26)14-17/h3-9,14,20,22,27H,10-13,15-16H2,1-2H3,(H,28,30)
• InChIKey: CIULEABNSVKHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-[(1-{4-[2-(3-chlorophenyl)acetamido]phenyl}piperidin-4-yl)amino]butanedioate
• IUPAC传统名: 1,4-dimethyl 2-[(1-{4-[2-(3-chlorophenyl)acetamido]phenyl}piperidin-4-yl)amino]butanedioate
• 别名: dimethyl N-[1-(4-{[(3-chlorophenyl)acetyl]amino}phenyl)-4-piperidinyl]aspartate

理论计算性质

JChem

• Acid pKa: 15.492955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4837244
• LogD (pH = 7.4): 3.0813708
• Log P: 3.0978665
• 摩尔折射率: 131.1848 cm^3
• 极化性: 50.425156 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: 3.37
• LOG S: -6.53
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9