3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 585884
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C22H29N3O3S/c1-15-21(29-16(2)24-15)22(27)25-11-5-7-17(14-25)9-10-20(26)23-13-18-6-4-8-19(12-18)28-3/h4,6,8,12,17H,5,7,9-11,13-14H2,1-3H3,(H,23,26)
• InChIKey: LWJLKVQEIPEDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.978522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0845854
• LogD (pH = 7.4): 2.0846741
• Log P: 2.084675
• 摩尔折射率: 114.2302 cm^3
• 极化性: 43.65927 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.68
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6