1-(5-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 464883
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(cn(c(c1)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)C)C(=O)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C23H26N2O2/c1-16(26)20-12-21(24(2)13-20)14-25-10-9-22(23(27)15-25)19-8-7-17-5-3-4-6-18(17)11-19/h3-8,11-13,22-23,27H,9-10,14-15H2,1-2H3/t22-,23+/m0/s1
• InChIKey: KZFZXQKFXZZKFN-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.448352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.029488
• LogD (pH = 7.4): 2.6399167
• Log P: 2.9595675
• 摩尔折射率: 109.0568 cm^3
• 极化性: 43.064625 Å^3
• 极化表面积: 45.47 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.69
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4