1,4-dimethyl 2-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)butanedioate

• ChemBase编号: 357006
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NC(CC(=O)OC)C(=O)OC)CC1
• Canonical SMILES: COC(=O)CC(C(=O)OC)NC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C28H37N3O5/c1-35-27(33)20-25(28(34)36-2)29-23-16-18-31(19-17-23)24-14-12-22(13-15-24)30-26(32)11-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,23,25,29H,6-7,10-11,16-20H2,1-2H3,(H,30,32)
• InChIKey: FWEOWHZNXWWJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)butanedioate
• IUPAC传统名: 1,4-dimethyl 2-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)butanedioate
• 别名: dimethyl N-(1-{4-[(5-phenylpentanoyl)amino]phenyl}-4-piperidinyl)aspartate

理论计算性质

JChem

• Acid pKa: 15.799844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2132232
• LogD (pH = 7.4): 3.8110266
• Log P: 3.8275278
• 摩尔折射率: 140.183 cm^3
• 极化性: 53.978992 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.13
• LOG S: -6.92
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 12