methyl 4-(4-{5-methoxy-2-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate

• ChemBase编号: 640723
• 分子式: C22H34N2O6
• 平均质量: 422.51516
• 单一同位素质量: 422.24168682
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C(CCC(=O)OC)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(CCC(=O)OC)C)OC
• InChI: InChI=1S/C22H34N2O6/c1-16(5-8-21(25)29-4)24-12-9-17(10-13-24)30-20-15-18(28-3)6-7-19(20)22(26)23-11-14-27-2/h6-7,15-17H,5,8-14H2,1-4H3,(H,23,26)
• InChIKey: DPGLWNVTZMVAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{5-methoxy-2-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate
• IUPAC传统名: methyl 4-(4-{5-methoxy-2-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate
• 别名: methyl 4-[4-(5-methoxy-2-{[(2-methoxyethyl)amino]carbonyl}phenoxy)-1-piperidinyl]pentanoate

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4781666
• LogD (pH = 7.4): 0.29064664
• Log P: 1.2781765
• 摩尔折射率: 114.181 cm^3
• 极化性: 44.430553 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 9