2-(1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 365049
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H34N2O5/c1-30-20-7-8-22(31-19-9-13-25(14-10-19)23(28)17-5-6-17)21(16-20)24(29)26-12-3-2-4-18(26)11-15-27/h7-8,16-19,27H,2-6,9-15H2,1H3
• InChIKey: UPBSWCRRGRPSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)ethanol
• 别名: 2-[1-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-2-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.269383
• LogD (pH = 7.4): 1.2693833
• Log P: 1.2693833
• 摩尔折射率: 117.9476 cm^3
• 极化性: 45.4927 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -3.85
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6