ethyl 3-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)propanoate

• ChemBase编号: 456534
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-2-33-27(32)16-19-28-23-17-20-30(21-18-23)25-14-12-24(13-15-25)29-26(31)11-7-6-10-22-8-4-3-5-9-22/h3-5,8-9,12-15,23,28H,2,6-7,10-11,16-21H2,1H3,(H,29,31)
• InChIKey: AWRQTJFAYZJYAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)propanoate
• IUPAC传统名: ethyl 3-({1-[4-(5-phenylpentanamido)phenyl]piperidin-4-yl}amino)propanoate
• 别名: ethyl N-(1-{4-[(5-phenylpentanoyl)amino]phenyl}-4-piperidinyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.799845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1492281
• LogD (pH = 7.4): 2.123292
• Log P: 4.348502
• 摩尔折射率: 134.3326 cm^3
• 极化性: 51.37183 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.64
• LOG S: -7.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 11