1-[4-(furan-2-yl)benzoyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 368649
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1ccc(c2occc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccco1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H23N3O2/c1-17-4-2-10-23-20(17)16-24-11-13-25(14-12-24)22(26)19-8-6-18(7-9-19)21-5-3-15-27-21/h2-10,15H,11-14,16H2,1H3
• InChIKey: YJQDLAVLTUYWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)benzoyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[4-(furan-2-yl)benzoyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[4-(2-furyl)benzoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4644892
• LogD (pH = 7.4): 2.9171848
• Log P: 2.9275239
• 摩尔折射率: 105.4817 cm^3
• 极化性: 41.45688 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4