3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 477033
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1cnccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c1-18(2)21-9-7-19(8-10-21)16-26-13-5-11-23(28,22(26)27)17-25(3)15-20-6-4-12-24-14-20/h4,6-10,12,14,18,28H,5,11,13,15-17H2,1-3H3
• InChIKey: VRODQFBCGITNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09532557
• LogD (pH = 7.4): 1.8687739
• Log P: 2.788455
• 摩尔折射率: 112.4907 cm^3
• 极化性: 43.669476 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.64
• LOG S: -2.94
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7