1-(1-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 721484
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1ccc(c2occc2)cc1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C23H31N3O2/c1-18(25-15-13-24(2)14-16-25)19-9-11-26(12-10-19)23(27)21-7-5-20(6-8-21)22-4-3-17-28-22/h3-8,17-19H,9-16H2,1-2H3
• InChIKey: QCGFOSVTTCWACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-(1-{1-[4-(2-furyl)benzoyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60481817
• LogD (pH = 7.4): 0.80960315
• Log P: 2.7298117
• 摩尔折射率: 113.1949 cm^3
• 极化性: 44.694332 Å^3
• 极化表面积: 39.93 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: 1.68
• LOG S: -3.42
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4