2-[5-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

• ChemBase编号: 383474
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C20H24N4O4/c1-28-19-15(9-13-3-2-4-16(13)21-19)20(27)24-7-5-12(6-8-24)17-10-14(22-23-17)11-18(25)26/h9-10,12H,2-8,11H2,1H3,(H,22,23)(H,25,26)
• InChIKey: UWZLTZPSYDZJKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.074218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35638264
• LogD (pH = 7.4): -1.3131914
• Log P: 1.6150306
• 摩尔折射率: 103.3701 cm^3
• 极化性: 38.577393 Å^3
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.1
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 5