3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 503656
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: n1c(noc1CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N3O4/c26-21(16-8-9-18-19(11-16)28-14-27-18)17-7-4-10-25(12-17)13-20-23-22(24-29-20)15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2
• InChIKey: YPHYRSQXHLSFHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.495356
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5282397
• LogD (pH = 7.4): 3.6878562
• Log P: 3.7698383
• 摩尔折射率: 117.7668 cm^3
• 极化性: 41.51634 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: 3.39
• LOG S: -2.4
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5