methyl 4-(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase编号: 659197
• 分子式: C20H27ClN2O5
• 平均质量: 410.89178
• 单一同位素质量: 410.16084965
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C20H27ClN2O5/c1-27-17-7-6-15(21)12-16(17)22-18(24)8-5-14-4-3-11-23(13-14)19(25)9-10-20(26)28-2/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H,22,24)
• InChIKey: YQZVRHHWPMKLGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate
• 别名: methyl 4-(3-{3-[(5-chloro-2-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)-4-oxobutanoate

理论计算性质

Provided by Chembridge

• Log P: 2.16
• LOG S: -4.75
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 106.948 cm^3
• 极化性: 41.173103 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0527303
• LogD (pH = 7.4): 2.0527253
• Log P: 2.0527303