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

• ChemBase编号: 354075
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)Oc1cc(CN2CCCC2)cc(c1)C
• Canonical SMILES: Cc1cc(cc(c1)CN1CCCC1)Oc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H25N3O2/c1-14-9-15(13-24-7-2-3-8-24)11-17(10-14)26-21-18(20(22)25)12-16-5-4-6-19(16)23-21/h9-12H,2-8,13H2,1H3,(H2,22,25)
• InChIKey: NFDOQZMKFVSNTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.813303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35601717
• LogD (pH = 7.4): 2.0315058
• Log P: 3.4431756
• 摩尔折射率: 103.1161 cm^3
• 极化性: 39.00151 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5