3-(1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)propan-1-ol

• ChemBase编号: 391483
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H34N2O4/c27-17-3-5-20-4-1-2-14-26(20)24(29)19-8-10-21(11-9-19)30-22-12-15-25(16-13-22)23(28)18-6-7-18/h8-11,18,20,22,27H,1-7,12-17H2
• InChIKey: PKMCJMNSOULNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)propan-1-ol
• IUPAC传统名: 3-(1-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}piperidin-2-yl)propan-1-ol
• 别名: 3-[1-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.972033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9444168
• LogD (pH = 7.4): 1.9444172
• Log P: 1.9444172
• 摩尔折射率: 116.129 cm^3
• 极化性: 44.794666 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -4.53
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7