4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 340025
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nc3c(c2)CCC3)OC)CC1)N(C)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N4O4S/c1-18(2)25(22,23)20-9-7-19(8-10-20)16(21)13-11-12-5-4-6-14(12)17-15(13)24-3/h11H,4-10H2,1-3H3
• InChIKey: LIAUXVWLYUNQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06822866
• LogD (pH = 7.4): -0.06770267
• Log P: -0.06769596
• 摩尔折射率: 94.4974 cm^3
• 极化性: 36.677956 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.75
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 2