1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 402042
• 分子式: C23H29NO2
• 平均质量: 351.48186
• 单一同位素质量: 351.21982917
• SMILES: N1(C(=O)CCc2ccc(cc2)C)CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C23H29NO2/c1-19-7-9-20(10-8-19)11-12-22(26)24-15-13-23(18-25,14-16-24)17-21-5-3-2-4-6-21/h2-10,25H,11-18H2,1H3
• InChIKey: KMIDNPVVOWIVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
• 别名: {4-benzyl-1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9444275
• LogD (pH = 7.4): 3.9444275
• Log P: 3.9444275
• 摩尔折射率: 106.2598 cm^3
• 极化性: 41.14499 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.56
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6