1-[(3-methoxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 620847
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1c(ncs1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C21H27N3O3S/c1-15-19(28-14-23-15)7-4-10-22-21(26)17-8-9-20(25)24(13-17)12-16-5-3-6-18(11-16)27-2/h3,5-6,11,14,17H,4,7-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: NXGPSRUKYCPOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8307917
• LogD (pH = 7.4): 1.8311238
• Log P: 1.8311281
• 摩尔折射率: 109.3428 cm^3
• 极化性: 42.096146 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.7
• LOG S: -3.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7