2-{1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase编号: 741891
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N1CCC(c2n(ccn2)C)CC1)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C23H24N4O2/c1-15(22(28)26-12-9-17(10-13-26)21-24-11-14-25(21)2)27-19-8-4-6-16-5-3-7-18(20(16)19)23(27)29/h3-8,11,14-15,17H,9-10,12-13H2,1-2H3
• InChIKey: ZHZDHRUUEQBXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 2-{1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-{1-methyl-2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}benzo[cd]indol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.425251
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4346675
• LogD (pH = 7.4): 2.0979242
• Log P: 2.1305575
• 摩尔折射率: 111.3821 cm^3
• 极化性: 43.503204 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.71
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3