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

• ChemBase编号: 533270
• 分子式: C23H22ClN3O4
• 平均质量: 439.89148
• 单一同位素质量: 439.12988388
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2cnccc2)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)C(=O)c1cccnc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H22ClN3O4/c1-14-19(26-23(31-14)17-8-20-21(9-18(17)24)30-13-29-20)12-27-7-3-5-16(11-27)22(28)15-4-2-6-25-10-15/h2,4,6,8-10,16H,3,5,7,11-13H2,1H3
• InChIKey: SKFFRVPZCBMXKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.947659
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6174648
• LogD (pH = 7.4): 3.0020278
• Log P: 3.1552002
• 摩尔折射率: 125.499 cm^3
• 极化性: 45.15806 Å^3
• 极化表面积: 77.69 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: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.76
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5