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

• ChemBase编号: 648321
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1cnccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccnc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-17(2)20-8-6-18(7-9-20)15-25-12-4-10-22(27,21(25)26)16-24-14-19-5-3-11-23-13-19/h3,5-9,11,13,17,24,27H,4,10,12,14-16H2,1-2H3
• InChIKey: VSAKMMOUOVZJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28269336
• LogD (pH = 7.4): 1.4316046
• Log P: 2.405407
• 摩尔折射率: 107.196 cm^3
• 极化性: 41.82582 Å^3
• 极化表面积: 65.46 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: 2.18
• LOG S: -2.44
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7