3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 351351
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O3S/c1-13-17(25-11-20-13)18(22)21-7-3-6-19(2,10-21)9-14-4-5-15-16(8-14)24-12-23-15/h4-5,8,11H,3,6-7,9-10,12H2,1-2H3
• InChIKey: NFQDJMOQXCCWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9887724
• LogD (pH = 7.4): 2.9887865
• Log P: 2.9887865
• 摩尔折射率: 95.9884 cm^3
• 极化性: 36.961956 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -5.47
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3