1-(4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 537493
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: N1(Cc2ccc(C(=O)C)cc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1ccc(cc1)C(=O)C)O)C
• InChI: InChI=1S/C19H29NO2/c1-14(2)12-19(22)18-8-10-20(11-9-18)13-16-4-6-17(7-5-16)15(3)21/h4-7,14,18-19,22H,8-13H2,1-3H3
• InChIKey: IBWMPMPAXOCAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.908858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60745716
• LogD (pH = 7.4): 2.3465784
• Log P: 2.9216356
• 摩尔折射率: 91.6382 cm^3
• 极化性: 35.746323 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.89
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6