3-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}phenol

• ChemBase编号: 423242
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C23H28N2O2/c26-22-5-3-4-21(16-22)19-10-14-25(15-11-19)23(27)20-8-6-18(7-9-20)17-24-12-1-2-13-24/h3-9,16,19,26H,1-2,10-15,17H2
• InChIKey: RMFDFOXIWNVUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}phenol
• 别名: 3-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.608733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34930202
• LogD (pH = 7.4): 1.9026736
• Log P: 3.1181767
• 摩尔折射率: 109.78 cm^3
• 极化性: 41.846504 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4