methyl 4-{4-[2-(cyclopropylcarbamoyl)-5-methoxyphenoxy]piperidin-1-yl}pentanoate

• ChemBase编号: 420147
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C(CCC(=O)OC)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CCC(=O)OC)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H32N2O5/c1-15(4-9-21(25)28-3)24-12-10-17(11-13-24)29-20-14-18(27-2)7-8-19(20)22(26)23-16-5-6-16/h7-8,14-17H,4-6,9-13H2,1-3H3,(H,23,26)
• InChIKey: UGEVUGZQQRFGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(cyclopropylcarbamoyl)-5-methoxyphenoxy]piperidin-1-yl}pentanoate
• IUPAC传统名: methyl 4-{4-[2-(cyclopropylcarbamoyl)-5-methoxyphenoxy]piperidin-1-yl}pentanoate
• 别名: methyl 4-(4-{2-[(cyclopropylamino)carbonyl]-5-methoxyphenoxy}-1-piperidinyl)pentanoate

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.965586
• LogD (pH = 7.4): 0.80323106
• Log P: 1.7907166
• 摩尔折射率: 110.3487 cm^3
• 极化性: 42.99404 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.0
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8