1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(1-methyl-1H-pyrazol-3-yl)piperidine

• ChemBase编号: 400126
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-22-11-9-16(21-22)17-8-3-4-10-23(17)19(24)14-12-13-6-5-7-15(13)20-18(14)25-2/h9,11-12,17H,3-8,10H2,1-2H3
• InChIKey: ZYWBAPLCMQZSJL-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}-2-(1-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2-(1-methylpyrazol-3-yl)piperidine
• 别名: 2-methoxy-3-{[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6675158
• LogD (pH = 7.4): 2.668074
• Log P: 2.668081
• 摩尔折射率: 106.8881 cm^3
• 极化性: 36.081768 Å^3
• 极化表面积: 60.25 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: 1.87
• LOG S: -3.28
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3