1-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 616265
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(CCN(Cc2cnc(nc2)c2occc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1cnc(nc1)c1ccco1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-17(26)22(19-6-3-2-4-7-19)9-11-25(12-10-22)16-18-14-23-21(24-15-18)20-8-5-13-27-20/h2-8,13-15H,9-12,16H2,1H3
• InChIKey: ZGCGFQORCIBQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.593004
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3551573
• LogD (pH = 7.4): 3.0868587
• Log P: 3.615163
• 摩尔折射率: 115.596 cm^3
• 极化性: 40.894314 Å^3
• 极化表面积: 59.23 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.62
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5