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

• ChemBase编号: 497849
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: c1(C(=O)N2CCC(CC2)C(O)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)O
• InChI: InChI=1S/C25H36N2O5/c1-3-22(28)17-8-12-27(13-9-17)25(30)21-16-20(31-2)6-7-23(21)32-19-10-14-26(15-11-19)24(29)18-4-5-18/h6-7,16-19,22,28H,3-5,8-15H2,1-2H3
• InChIKey: MBJHAUVEIDYKQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7071499
• LogD (pH = 7.4): 1.7071501
• Log P: 1.7071501
• 摩尔折射率: 122.4628 cm^3
• 极化性: 47.328793 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: 0.43
• LOG S: -4.54
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5