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

• ChemBase编号: 790338
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCC(=O)N
• Canonical SMILES: NC(=O)CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)16-6-4-15(5-7-16)12-22-11-3-9-19(25,18(22)24)13-21-10-8-17(20)23/h4-7,14,21,25H,3,8-13H2,1-2H3,(H2,20,23)
• InChIKey: YXVBROWBJHGADZ-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]amino}propanamide
• IUPAC传统名: 3-[({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]propanamide
• 别名: N~3~-{[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.451392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1179304
• LogD (pH = 7.4): -0.5184602
• Log P: 0.8066597
• 摩尔折射率: 97.3465 cm^3
• 极化性: 38.024563 Å^3
• 极化表面积: 95.66 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: 3
• Log P: 0.47
• LOG S: -2.13
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8