3-{[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 865937
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1coc2c(c1=O)cccc2)CCc1ccccn1
• InChI: InChI=1S/C23H27N3O3/c1-25(12-9-18-6-4-5-11-24-18)20-10-13-26(15-21(20)27)14-17-16-29-22-8-3-2-7-19(22)23(17)28/h2-8,11,16,20-21,27H,9-10,12-15H2,1H3/t20-,21-/m1/s1
• InChIKey: WMKJTMUUXWYZQQ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]methyl}chromen-4-one
• 别名: 3-[((3R*,4R*)-3-hydroxy-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)methyl]-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.223926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3820516
• LogD (pH = 7.4): 0.52689517
• Log P: 1.6548032
• 摩尔折射率: 112.3278 cm^3
• 极化性: 43.74627 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.96
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6