3-[(4-benzoylpiperidin-1-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 562680
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(C1CCN(CC2(CCNC2)O)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)CC1(O)CNCC1
• InChI: InChI=1S/C17H24N2O2/c20-16(14-4-2-1-3-5-14)15-6-10-19(11-7-15)13-17(21)8-9-18-12-17/h1-5,15,18,21H,6-13H2
• InChIKey: COKAOFDPPCIBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-benzoylpiperidin-1-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(4-benzoylpiperidin-1-yl)methyl]pyrrolidin-3-ol
• 别名: {1-[(3-hydroxypyrrolidin-3-yl)methyl]piperidin-4-yl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 14.013883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0317106
• LogD (pH = 7.4): -2.2408295
• Log P: 0.8349843
• 摩尔折射率: 83.66 cm^3
• 极化性: 32.854057 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.42
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4