1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 538537
• 分子式: C22H21ClN2O4S
• 平均质量: 444.93114
• 单一同位素质量: 444.09105584
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2sccc2)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)C(=O)c1cccs1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H21ClN2O4S/c1-13-17(11-25-6-2-4-14(10-25)21(26)20-5-3-7-30-20)24-22(29-13)15-8-18-19(9-16(15)23)28-12-27-18/h3,5,7-9,14H,2,4,6,10-12H2,1H3
• InChIKey: PKYSGOLJXCGIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.351892
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9130778
• LogD (pH = 7.4): 4.1763883
• Log P: 4.285754
• 摩尔折射率: 124.5458 cm^3
• 极化性: 44.74646 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: 4.26
• LOG S: -3.55
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5