3-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl](methyl)amino}propanamide

• ChemBase编号: 715059
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCC(=O)N)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)CCC(=O)N
• InChI: InChI=1S/C20H31N3O3/c1-15(2)17-7-5-16(6-8-17)13-23-11-4-10-20(26,19(23)25)14-22(3)12-9-18(21)24/h5-8,15,26H,4,9-14H2,1-3H3,(H2,21,24)
• InChIKey: HCBVAMHNJFWKCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0528057
• LogD (pH = 7.4): -0.5024619
• Log P: 1.1897076
• 摩尔折射率: 102.6412 cm^3
• 极化性: 39.86434 Å^3
• 极化表面积: 86.87 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: 0.96
• LOG S: -2.65
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 8