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

• ChemBase编号: 835170
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2CC(CNC(=O)c3occc3)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C21H25N3O4/c1-27-20-16(11-15-6-2-7-17(15)23-20)21(26)24-9-3-5-14(13-24)12-22-19(25)18-8-4-10-28-18/h4,8,10-11,14H,2-3,5-7,9,12-13H2,1H3,(H,22,25)
• InChIKey: BUZQAODTFWJAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)methyl]furan-2-carboxamide
• 别名: N-({1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8180243
• LogD (pH = 7.4): 1.8185498
• Log P: 1.8185565
• 摩尔折射率: 104.6132 cm^3
• 极化性: 39.10305 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 1.97
• LOG S: -3.68
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5