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

• ChemBase编号: 413175
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1(CC1)c1ccccc1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-28-20-10-5-7-18(15-20)16-25-14-6-11-23(27,21(25)26)17-24-22(12-13-22)19-8-3-2-4-9-19/h2-5,7-10,15,24,27H,6,11-14,16-17H2,1H3
• InChIKey: GSYGBRSITWAHDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17707203
• LogD (pH = 7.4): 1.5038444
• Log P: 2.6097322
• 摩尔折射率: 108.7261 cm^3
• 极化性: 42.74731 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: 3.27
• LOG S: -3.69
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6