methyl 4-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]butanoate

• ChemBase编号: 774617
• 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)NCCCC(=O)OC)ccc2OC)CC1)C(C)C
• Canonical SMILES: COC(=O)CCCNC(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC
• InChI: InChI=1S/C21H32N2O5/c1-15(2)23-12-9-17(10-13-23)28-19-14-16(7-8-18(19)26-3)21(25)22-11-5-6-20(24)27-4/h7-8,14-15,17H,5-6,9-13H2,1-4H3,(H,22,25)
• InChIKey: GCNNHUVPOSSLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]butanoate
• IUPAC传统名: methyl 4-({3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxyphenyl}formamido)butanoate
• 别名: methyl 4-({3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 14.710308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4939846
• LogD (pH = 7.4): 0.12129066
• Log P: 1.6819601
• 摩尔折射率: 107.8861 cm^3
• 极化性: 41.878216 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: 2.13
• LOG S: -4.08
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7