5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 378886
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N3O3S/c1-4-22-20-23-14(2)18(28-20)19(25)24-9-5-8-21(3,12-24)11-15-6-7-16-17(10-15)27-13-26-16/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: BTAZGVLPBNEDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.342427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5024402
• LogD (pH = 7.4): 3.5026202
• Log P: 3.5026226
• 摩尔折射率: 110.4041 cm^3
• 极化性: 41.77739 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.52
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5