4-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 737585
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(scc1CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O2S/c1-19(9-14-4-5-16-17(8-14)24-13-23-16)6-3-7-22(12-19)10-15-11-25-18(20-2)21-15/h4-5,8,11H,3,6-7,9-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: IPPAWUWQGYUAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4349569
• LogD (pH = 7.4): 3.1374233
• Log P: 3.6068814
• 摩尔折射率: 100.4286 cm^3
• 极化性: 38.588726 Å^3
• 极化表面积: 46.62 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: 3.49
• LOG S: -4.89
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5