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

• ChemBase编号: 462280
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3S/c1-19(9-13-4-5-15-16(8-13)25-12-24-15)6-3-7-22(11-19)17(23)14-10-26-18(20-2)21-14/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3,(H,20,21)
• InChIKey: LVIRTXSKEGDULR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2678475
• LogD (pH = 7.4): 3.2678554
• Log P: 3.2678554
• 摩尔折射率: 100.9079 cm^3
• 极化性: 38.185818 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.98
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4