3-benzoyl-1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 630507
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(onc1COc1ccccc1)CN1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-22(17-8-3-1-4-9-17)18-10-7-13-25(14-18)15-21-23-20(24-28-21)16-27-19-11-5-2-6-12-19/h1-6,8-9,11-12,18H,7,10,13-16H2
• InChIKey: DTGDWNQJRLXINF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.888174
• LogD (pH = 7.4): 3.6963415
• Log P: 3.7275395
• 摩尔折射率: 107.1753 cm^3
• 极化性: 40.879826 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.492819
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 3.17
• LOG S: -2.9
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0