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

• ChemBase编号: 345236
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN(CC1(CO)CCC1)C)O
• Canonical SMILES: OCC1(CCC1)CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C21H32N2O4/c1-22(14-20(16-24)8-4-9-20)15-21(26)10-5-11-23(19(21)25)13-17-6-3-7-18(12-17)27-2/h3,6-7,12,24,26H,4-5,8-11,13-16H2,1-2H3
• InChIKey: PWYCJCRNQCLNFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0714717
• LogD (pH = 7.4): -0.5590041
• Log P: 1.2013495
• 摩尔折射率: 105.0232 cm^3
• 极化性: 41.146183 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.78
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8