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

• ChemBase编号: 694578
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(nc(cs1)CO)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O3S/c1-18(8-13-3-4-15-16(7-13)23-12-22-15)5-2-6-20(11-18)17-19-14(9-21)10-24-17/h3-4,7,10,21H,2,5-6,8-9,11-12H2,1H3
• InChIKey: FSDVDQASHNRHLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5331893
• LogD (pH = 7.4): 3.5333977
• Log P: 3.5334005
• 摩尔折射率: 92.9366 cm^3
• 极化性: 35.863052 Å^3
• 极化表面积: 54.82 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: 2.5
• LOG S: -6.0
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4