1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 341034
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-18-21(20-9-5-6-10-22(20)25-18)15-23(28)26-13-11-24(17-27,12-14-26)16-19-7-3-2-4-8-19/h2-10,25,27H,11-17H2,1H3
• InChIKey: WXUKUUAITNXWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: {4-benzyl-1-[(2-methyl-1H-indol-3-yl)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066347
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2847607
• LogD (pH = 7.4): 3.2847607
• Log P: 3.2847607
• 摩尔折射率: 112.8538 cm^3
• 极化性: 44.52263 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.63
• LOG S: -4.76
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5