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

• ChemBase编号: 828141
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCN1CCOCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCN1CCOCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O3/c1-18(2)20-6-4-19(5-7-20)16-25-10-3-8-22(27,21(25)26)17-23-9-11-24-12-14-28-15-13-24/h4-7,18,23,27H,3,8-17H2,1-2H3
• InChIKey: GIFYHXUFBDNESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3688114
• LogD (pH = 7.4): 0.12088946
• Log P: 1.6987504
• 摩尔折射率: 111.8339 cm^3
• 极化性: 43.82699 Å^3
• 极化表面积: 65.04 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: 1.37
• LOG S: -3.21
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8