N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 503138
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C19H24N2O5/c1-11-14-4-3-13(25-2)7-17(14)26-19(24)15(11)8-18(23)21-9-12-5-6-20-10-16(12)22/h3-4,7,12,16,20,22H,5-6,8-10H2,1-2H3,(H,21,23)/t12-,16+/m0/s1
• InChIKey: LPKCJAIFFVPRJN-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.317705
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2276187
• LogD (pH = 7.4): -2.0715516
• Log P: -0.06729414
• 摩尔折射率: 95.8733 cm^3
• 极化性: 37.44556 Å^3
• 极化表面积: 96.89 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: 6
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.4
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5