3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 594414
• 分子式: C22H22N2O4S
• 平均质量: 410.48608
• 单一同位素质量: 410.13002819
• SMILES: n1c(oc(c1CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)c1cccs1
• InChI: InChI=1S/C22H22N2O4S/c1-14-17(23-22(28-14)20-5-3-9-29-20)12-24-8-2-4-16(11-24)21(25)15-6-7-18-19(10-15)27-13-26-18/h3,5-7,9-10,16H,2,4,8,11-13H2,1H3
• InChIKey: CNGJYIPKRVIRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 1,3-benzodioxol-5-yl(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.496393
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1289508
• LogD (pH = 7.4): 3.4258053
• Log P: 3.5459762
• 摩尔折射率: 119.741 cm^3
• 极化性: 42.83513 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.19
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5