methyl 4-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)butanoate

• ChemBase编号: 585989
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCCC(=O)OC)cc1)C1CC1
• Canonical SMILES: COC(=O)CCCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O5/c1-27-19(24)3-2-12-22-20(25)15-6-8-17(9-7-15)28-18-10-13-23(14-11-18)21(26)16-4-5-16/h6-9,16,18H,2-5,10-14H2,1H3,(H,22,25)
• InChIKey: WWAMGTIWRFQVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)butanoate
• IUPAC传统名: methyl 4-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)butanoate
• 别名: methyl 4-[(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 15.064148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0729383
• LogD (pH = 7.4): 1.0729389
• Log P: 1.0729389
• 摩尔折射率: 103.9259 cm^3
• 极化性: 40.17924 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -4.81
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8