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

• ChemBase编号: 732466
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)N2CC(O)CCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCC(C1)O)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-28-20-8-9-22(21(15-20)23(27)25-12-4-7-18(26)16-25)29-19-10-13-24(14-11-19)17-5-2-3-6-17/h8-9,15,17-19,26H,2-7,10-14,16H2,1H3
• InChIKey: WLZCXJKZOCVYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-3-ol
• IUPAC传统名: 1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-3-ol
• 别名: 1-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2598491
• LogD (pH = 7.4): 0.061133437
• Log P: 2.1128662
• 摩尔折射率: 113.224 cm^3
• 极化性: 43.94378 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: 2.26
• LOG S: -3.82
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4