3-hydroxy-1-methyl-3-({methyl[(4-phenoxyphenyl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 579899
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)N(CCC1)C)(CN(Cc1ccc(Oc2ccccc2)cc1)C)O
• Canonical SMILES: CN(Cc1ccc(cc1)Oc1ccccc1)CC1(O)CCCN(C1=O)C
• InChI: InChI=1S/C21H26N2O3/c1-22(16-21(25)13-6-14-23(2)20(21)24)15-17-9-11-19(12-10-17)26-18-7-4-3-5-8-18/h3-5,7-12,25H,6,13-16H2,1-2H3
• InChIKey: PQHZFJGBJCLWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-methyl-3-({methyl[(4-phenoxyphenyl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-methyl-3-({methyl[(4-phenoxyphenyl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-methyl-3-{[methyl(4-phenoxybenzyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.445043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46578825
• LogD (pH = 7.4): 1.2485855
• Log P: 2.5369322
• 摩尔折射率: 102.085 cm^3
• 极化性: 39.852623 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: 3.97
• LOG S: -2.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6