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

• ChemBase编号: 653805
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-26-20-18(11-16-6-2-8-19(16)23-20)21(25)24-10-4-7-17(13-24)27-14-15-5-3-9-22-12-15/h3,5,9,11-12,17H,2,4,6-8,10,13-14H2,1H3
• InChIKey: YDOKEQRRYQJLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-methoxy-3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]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): 2.2366636
• LogD (pH = 7.4): 2.2965112
• Log P: 2.2973433
• 摩尔折射率: 102.7174 cm^3
• 极化性: 39.141743 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5