1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 487813
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-5-4-8-21-18(14)23-9-11-24(12-10-23)20(25)16-13-15-6-3-7-17(15)22-19(16)26-2/h4-5,8,13H,3,6-7,9-12H2,1-2H3
• InChIKey: RCANTRVJEWKVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(3-methylpyridin-2-yl)piperazine
• 别名: 2-methoxy-3-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8407197
• LogD (pH = 7.4): 2.8853261
• Log P: 3.0003998
• 摩尔折射率: 101.7534 cm^3
• 极化性: 37.673656 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3