methyl 4-(4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate

• ChemBase编号: 753593
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: N1(CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1)C(CCC(=O)OC)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(CCC(=O)OC)C
• InChI: InChI=1S/C21H32N2O5/c1-16(7-8-20(24)27-3)23-12-9-18(10-13-23)28-19-6-4-5-17(15-19)21(25)22-11-14-26-2/h4-6,15-16,18H,7-14H2,1-3H3,(H,22,25)
• InChIKey: YOWSPZKXJPBVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate
• IUPAC传统名: methyl 4-(4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)pentanoate
• 别名: methyl 4-[4-(3-{[(2-methoxyethyl)amino]carbonyl}phenoxy)-1-piperidinyl]pentanoate

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3685886
• LogD (pH = 7.4): 0.39476258
• Log P: 1.4358479
• 摩尔折射率: 107.7178 cm^3
• 极化性: 41.89308 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: 1.91
• LOG S: -3.76
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9