3-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 460174
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1cc2CCCc2[nH]c1=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H24N4O3/c1-22-10-7-20-17(22)16(24)12-5-8-23(9-6-12)19(26)14-11-13-3-2-4-15(13)21-18(14)25/h7,10-12,16,24H,2-6,8-9H2,1H3,(H,21,25)
• InChIKey: RMHFKXRTEVSNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}carbonyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.961493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72068554
• LogD (pH = 7.4): -0.36592746
• Log P: -0.35779276
• 摩尔折射率: 98.6368 cm^3
• 极化性: 36.926273 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.64
• LOG S: -2.56
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3