3-(1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-3-yl)propan-1-ol

• ChemBase编号: 433586
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: c1(C(=O)N2CC(CCC2)CCCO)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H36N2O5/c1-31-21-8-9-23(32-20-10-13-26(14-11-20)24(29)19-6-7-19)22(16-21)25(30)27-12-2-4-18(17-27)5-3-15-28/h8-9,16,18-20,28H,2-7,10-15,17H2,1H3
• InChIKey: UKEKWRKWTTUGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-3-yl)propan-1-ol
• 别名: 3-[1-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-3-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6571897
• LogD (pH = 7.4): 1.6571901
• Log P: 1.6571901
• 摩尔折射率: 122.722 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.56
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7