5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 617017
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)N(C)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H29N3O2S/c1-14-9-17(10-15(2)20(14)26-5)19(25)16-7-6-8-24(12-16)13-18-11-22-21(27-18)23(3)4/h9-11,16H,6-8,12-13H2,1-5H3
• InChIKey: BNZRWWFHWGATCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: (1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.7314
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1960793
• LogD (pH = 7.4): 3.8932054
• Log P: 4.3505974
• 摩尔折射率: 112.0857 cm^3
• 极化性: 42.30003 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 4.45
• LOG S: -3.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4