methyl 5-(3-{[2-(4-methoxyphenyl)acetamido]methyl}piperidin-1-yl)-5-oxopentanoate

• ChemBase编号: 515387
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CNC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O5/c1-27-18-10-8-16(9-11-18)13-19(24)22-14-17-5-4-12-23(15-17)20(25)6-3-7-21(26)28-2/h8-11,17H,3-7,12-15H2,1-2H3,(H,22,24)
• InChIKey: UGKNCHQFSQMAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-{[2-(4-methoxyphenyl)acetamido]methyl}piperidin-1-yl)-5-oxopentanoate
• IUPAC传统名: methyl 5-(3-{[2-(4-methoxyphenyl)acetamido]methyl}piperidin-1-yl)-5-oxopentanoate
• 别名: methyl 5-[3-({[(4-methoxyphenyl)acetyl]amino}methyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.470873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0412394
• LogD (pH = 7.4): 1.0412397
• Log P: 1.0412397
• 摩尔折射率: 105.2526 cm^3
• 极化性: 41.108547 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.81
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8