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

• ChemBase编号: 576907
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1ncccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ccccn1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H31N3O2/c1-18(2)20-9-7-19(8-10-20)16-26-15-5-12-23(28,22(26)27)17-24-14-11-21-6-3-4-13-25-21/h3-4,6-10,13,18,24,28H,5,11-12,14-17H2,1-2H3
• InChIKey: VWZKFOYTWXMDNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2729438
• LogD (pH = 7.4): 1.280084
• Log P: 2.7238915
• 摩尔折射率: 111.3732 cm^3
• 极化性: 43.59519 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.52
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8