methyl 4-(4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate

• ChemBase编号: 862353
• 分子式: C21H31ClN2O5
• 平均质量: 426.93424
• 单一同位素质量: 426.19214978
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C(CCC(=O)OC)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CCC(=O)OC)C
• InChI: InChI=1S/C21H31ClN2O5/c1-15(4-7-20(25)28-3)24-11-8-17(9-12-24)29-19-6-5-16(14-18(19)22)21(26)23-10-13-27-2/h5-6,14-15,17H,4,7-13H2,1-3H3,(H,23,26)
• InChIKey: CFTWYYRCGWWZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate
• IUPAC传统名: methyl 4-(4-{2-chloro-4-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate
• 别名: methyl 4-[4-(2-chloro-4-{[(2-methoxyethyl)amino]carbonyl}phenoxy)-1-piperidinyl]pentanoate

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.712524
• LogD (pH = 7.4): 1.0566456
• Log P: 2.0398924
• 摩尔折射率: 112.5226 cm^3
• 极化性: 43.816753 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.61
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9