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

• ChemBase编号: 489442
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-20-18(25-21-13)10-14-6-8-22(9-7-14)19(23)16-11-15-4-2-3-5-17(15)24-12-16/h2-5,14,16H,6-12H2,1H3
• InChIKey: GQASJHLRFNPWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2671247
• LogD (pH = 7.4): 2.2671251
• Log P: 2.2671251
• 摩尔折射率: 94.1858 cm^3
• 极化性: 35.581886 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3