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

• ChemBase编号: 733869
• 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(c(CN2CCCC2)ccc1)F
• Canonical SMILES: Fc1c(cccc1Oc1nc2CCCc2cc1C(=O)N)CN1CCCC1
• InChI: InChI=1S/C20H22FN3O2/c21-18-14(12-24-9-1-2-10-24)6-4-8-17(18)26-20-15(19(22)25)11-13-5-3-7-16(13)23-20/h4,6,8,11H,1-3,5,7,9-10,12H2,(H2,22,25)
• InChIKey: FWUYCHDMYQFABA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.79796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7934393
• LogD (pH = 7.4): 2.524738
• Log P: 3.0724561
• 摩尔折射率: 98.2913 cm^3
• 极化性: 36.910793 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