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

• ChemBase编号: 355386
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H36N2O5/c1-3-15-31-21-5-4-12-27(17-21)25(29)22-16-20(30-2)8-9-23(22)32-19-10-13-26(14-11-19)24(28)18-6-7-18/h8-9,16,18-19,21H,3-7,10-15,17H2,1-2H3
• InChIKey: SHANZFLLEKFVIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2873116
• LogD (pH = 7.4): 2.2873118
• Log P: 2.2873118
• 摩尔折射率: 122.505 cm^3
• 极化性: 47.399853 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 1.67
• LOG S: -4.05
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5