3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 744445
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC(c1ccccc1)(C)C)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC(c1ccccc1)(C)C
• InChI: InChI=1S/C23H30N2O3/c1-22(2,19-10-5-4-6-11-19)24-17-23(27)13-8-14-25(21(23)26)16-18-9-7-12-20(15-18)28-3/h4-7,9-12,15,24,27H,8,13-14,16-17H2,1-3H3
• InChIKey: FOTAYLOPWGUHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[(2-phenylpropan-2-yl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-{[(1-methyl-1-phenylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08686238
• LogD (pH = 7.4): 1.4314463
• Log P: 2.9175508
• 摩尔折射率: 110.6823 cm^3
• 极化性: 43.478756 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7