1-[(2-methoxyphenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 348724
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(sc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-21-16(12-26-13)9-20-19(24)15-7-8-18(23)22(11-15)10-14-5-3-4-6-17(14)25-2/h3-6,12,15H,7-11H2,1-2H3,(H,20,24)
• InChIKey: KRTXOBWRDBNHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.839797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0376308
• LogD (pH = 7.4): 1.0386126
• Log P: 1.0386252
• 摩尔折射率: 99.3757 cm^3
• 极化性: 38.42625 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5