3-{[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 480342
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H31N3O3/c1-23-21-5-3-2-4-19(21)11-20(22(23)27)15-25-13-17(10-18(14-25)16-26)12-24-6-8-28-9-7-24/h2-5,11,17-18,26H,6-10,12-16H2,1H3/t17-,18-/m1/s1
• InChIKey: BIVAGHQEZFEPSU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(3R*,5S*)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.52392
• LogD (pH = 7.4): -1.2226019
• Log P: 0.56504834
• 摩尔折射率: 111.8 cm^3
• 极化性: 42.997288 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.4
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5