1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 382563
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2)CCOc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c27-18-24(12-14-29-20-7-2-1-3-8-20)11-6-13-26(17-24)23(28)15-19-16-25-22-10-5-4-9-21(19)22/h1-5,7-10,16,25,27H,6,11-15,17-18H2
• InChIKey: RCBDOVPUQRTAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
• 别名: [1-(1H-indol-3-ylacetyl)-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.024279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0047758
• LogD (pH = 7.4): 3.004776
• Log P: 3.004776
• 摩尔折射率: 113.6437 cm^3
• 极化性: 45.332546 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.13
• LOG S: -4.75
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7