1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 480408
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)CCc1scnc1C
• InChI: InChI=1S/C20H22N2O4S/c1-13-18(27-11-21-13)6-7-19(23)22-8-2-3-15(10-22)20(24)14-4-5-16-17(9-14)26-12-25-16/h4-5,9,11,15H,2-3,6-8,10,12H2,1H3
• InChIKey: RLSQNRPHVWLYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1,3-benzodioxol-5-yl{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.397108
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.224732
• LogD (pH = 7.4): 2.2250612
• Log P: 2.2250652
• 摩尔折射率: 101.1321 cm^3
• 极化性: 39.078327 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.81
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5