3-[(dimethylamino)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 845308
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C19H28N2O3/c1-20(2)13-19(22)7-4-8-21(14-19)11-15-9-16-10-17(23-3)5-6-18(16)24-12-15/h5-6,9-10,22H,4,7-8,11-14H2,1-3H3
• InChIKey: KZNDTDUYNCFXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0962036
• LogD (pH = 7.4): -0.6886201
• Log P: 1.4082587
• 摩尔折射率: 97.0533 cm^3
• 极化性: 37.667294 Å^3
• 极化表面积: 45.17 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: 2.44
• LOG S: -2.7
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5