2-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N,2-dimethylpropanamide

• ChemBase编号: 388893
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC(C(=O)NC)(C)C)O
• Canonical SMILES: CNC(=O)C(NCC1(O)CCCN(C1=O)Cc1cccc(c1)OC)(C)C
• InChI: InChI=1S/C19H29N3O4/c1-18(2,16(23)20-3)21-13-19(25)9-6-10-22(17(19)24)12-14-7-5-8-15(11-14)26-4/h5,7-8,11,21,25H,6,9-10,12-13H2,1-4H3,(H,20,23)
• InChIKey: VEFQERIWXLNUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N,2-dimethylpropanamide
• IUPAC传统名: 2-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N,2-dimethylpropanamide
• 别名: N~2~-{[3-hydroxy-1-(3-methoxybenzyl)-2-oxopiperidin-3-yl]methyl}-N~1~,2-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 12.44826
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0742066
• LogD (pH = 7.4): -0.34009728
• Log P: 0.39217275
• 摩尔折射率: 99.0234 cm^3
• 极化性: 38.793144 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.25
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7