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

• ChemBase编号: 368613
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)N2CCC(CC2)O)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC(CC1)O)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-28-20-6-7-22(21(16-20)23(27)25-12-8-18(26)9-13-25)29-19-10-14-24(15-11-19)17-4-2-3-5-17/h6-7,16-19,26H,2-5,8-15H2,1H3
• InChIKey: SXVKLDKUJQSCLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7172714
• LogD (pH = 7.4): -0.39634192
• Log P: 1.6554633
• 摩尔折射率: 113.4448 cm^3
• 极化性: 43.943798 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.48
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5