1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 580875
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3OS/c1-13-6-7-16(9-14(13)2)21-17-5-4-8-22(11-17)19(23)10-18-12-24-15(3)20-18/h6-7,9,12,17,21H,4-5,8,10-11H2,1-3H3
• InChIKey: WEAZELCWMBUHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: N-(3,4-dimethylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0309877
• LogD (pH = 7.4): 3.183683
• Log P: 3.1860178
• 摩尔折射率: 99.8347 cm^3
• 极化性: 37.493473 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.29
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4