N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 324087
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(C(C(=O)NCc2cc3c(nc2)CCC3)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1cnc2c(c1)CCC2)C
• InChI: InChI=1S/C19H22FN3O/c1-23(2)18(15-6-3-7-16(20)10-15)19(24)22-12-13-9-14-5-4-8-17(14)21-11-13/h3,6-7,9-11,18H,4-5,8,12H2,1-2H3,(H,22,24)
• InChIKey: QGODBAJGBNTGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.424791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75267947
• LogD (pH = 7.4): 2.4239125
• Log P: 2.5524197
• 摩尔折射率: 92.279 cm^3
• 极化性: 35.250854 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5