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

• ChemBase编号: 635799
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: c1(C(=O)N2CC(C(=O)CC)CCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H32N2O5/c1-4-21(27)17-6-5-11-25(15-17)23(28)20-14-19(29-3)7-8-22(20)30-18-9-12-24(13-10-18)16(2)26/h7-8,14,17-18H,4-6,9-13,15H2,1-3H3
• InChIKey: QLSPOZBGOBIKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-3-yl)propan-1-one
• 别名: 1-(1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.633944
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4687755
• LogD (pH = 7.4): 1.4687756
• Log P: 1.4687756
• 摩尔折射率: 113.9844 cm^3
• 极化性: 43.834217 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.67
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4