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

• ChemBase编号: 609934
• 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)CNCc1ncccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccccn1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-17(2)19-9-7-18(8-10-19)15-25-13-5-11-22(27,21(25)26)16-23-14-20-6-3-4-12-24-20/h3-4,6-10,12,17,23,27H,5,11,13-16H2,1-2H3
• InChIKey: VXBSTCWVMSCSGS-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-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4543854
• LogD (pH = 7.4): 2.100892
• Log P: 2.4868789
• 摩尔折射率: 106.6738 cm^3
• 极化性: 41.826664 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