3-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methyl-4H-chromen-4-one

• ChemBase编号: 566513
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C22H30N2O3/c1-16-6-7-21-18(12-16)22(26)17(15-27-21)13-23-11-8-19(20(25)14-23)24-9-4-2-3-5-10-24/h6-7,12,15,19-20,25H,2-5,8-11,13-14H2,1H3/t19-,20-/m1/s1
• InChIKey: JDBWVARFVWGASY-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-6-methylchromen-4-one
• 别名: 3-{[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]methyl}-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.223586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9372189
• LogD (pH = 7.4): 0.41352582
• Log P: 2.6378741
• 摩尔折射率: 107.4791 cm^3
• 极化性: 41.687023 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.27
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3