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

• ChemBase编号: 491793
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C3CCCC3)cc2)OC)CC(O)CCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C23H34N2O4/c1-28-22-15-17(23(27)25-12-4-7-19(26)16-25)8-9-21(22)29-20-10-13-24(14-11-20)18-5-2-3-6-18/h8-9,15,18-20,26H,2-7,10-14,16H2,1H3
• InChIKey: UPBSVGXZZJGWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.249812
• LogD (pH = 7.4): 0.097413994
• Log P: 2.1128662
• 摩尔折射率: 113.224 cm^3
• 极化性: 43.943485 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: 1.91
• LOG S: -3.92
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4