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

• ChemBase编号: 690224
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-26-20-18(12-15-6-4-9-19(15)23-20)21(25)24-11-5-8-17(13-24)27-14-16-7-2-3-10-22-16/h2-3,7,10,12,17H,4-6,8-9,11,13-14H2,1H3
• InChIKey: VHZXBGFWBBOLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2-methoxy-3-{[3-(2-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): 2.3701444
• LogD (pH = 7.4): 2.378705
• Log P: 2.3788152
• 摩尔折射率: 102.1952 cm^3
• 极化性: 39.142853 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