1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase编号: 360971
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C17H26N2O3/c1-18(2)13-17(21)10-6-11-19(14-17)16(20)9-12-22-15-7-4-3-5-8-15/h3-5,7-8,21H,6,9-14H2,1-2H3
• InChIKey: ZAKNQUGGJASVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-3-phenoxypropan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-(3-phenoxypropanoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3081837
• LogD (pH = 7.4): -0.71120244
• Log P: 0.8888559
• 摩尔折射率: 86.333 cm^3
• 极化性: 33.888294 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6