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

• ChemBase编号: 753799
• 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(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C20H27ClN2O5/c1-27-17-7-6-15(12-16(17)21)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: UOCQFHKQEGQDCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0527303
• LogD (pH = 7.4): 2.0527303
• Log P: 2.0527303
• 摩尔折射率: 106.948 cm^3
• 极化性: 41.19706 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.83
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7