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

• ChemBase编号: 655010
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)Oc1c(cc(CN2CCCC2)cc1)F
• Canonical SMILES: Fc1cc(ccc1Oc1nc2CCCc2cc1C(=O)N)CN1CCCC1
• InChI: InChI=1S/C20H22FN3O2/c21-16-10-13(12-24-8-1-2-9-24)6-7-18(16)26-20-15(19(22)25)11-14-4-3-5-17(14)23-20/h6-7,10-11H,1-5,8-9,12H2,(H2,22,25)
• InChIKey: WPPHLOJASWZVOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.798124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50593877
• LogD (pH = 7.4): 2.2783349
• Log P: 3.0724561
• 摩尔折射率: 98.2913 cm^3
• 极化性: 36.910896 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: 2.48
• LOG S: -3.91
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5