3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 472730
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(=O)C(O)(CNCc2cc3c(OCCC3)cc2)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H28N2O4/c1-24-11-9-21-8-3-7-19(23,18(21)22)14-20-13-15-5-6-17-16(12-15)4-2-10-25-17/h5-6,12,20,23H,2-4,7-11,13-14H2,1H3
• InChIKey: JJEFDLSXUXMBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9657886
• LogD (pH = 7.4): -0.34684318
• Log P: 0.93340755
• 摩尔折射率: 95.9668 cm^3
• 极化性: 37.464504 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.83
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7