2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 423170
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)Oc1cc(c(CN2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1CN1CCCC1)Oc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-26-19-12-16(8-7-15(19)13-24-9-2-3-10-24)27-21-17(20(22)25)11-14-5-4-6-18(14)23-21/h7-8,11-12H,2-6,9-10,13H2,1H3,(H2,22,25)
• InChIKey: OXLMMYNXDFWXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.81232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.057529505
• LogD (pH = 7.4): 1.8295354
• Log P: 2.7720828
• 摩尔折射率: 104.5381 cm^3
• 极化性: 39.75803 Å^3
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6