1-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 694040
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C16H22FN3O2/c1-20(2)13(11-6-5-7-12(17)10-11)14(21)19-16(15(18)22)8-3-4-9-16/h5-7,10,13H,3-4,8-9H2,1-2H3,(H2,18,22)(H,19,21)
• InChIKey: WSBSQSLUYAAYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]cyclopentane-1-carboxamide
• 别名: 1-{[(dimethylamino)(3-fluorophenyl)acetyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.68094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2826797
• LogD (pH = 7.4): 1.3534492
• Log P: 1.4179072
• 摩尔折射率: 81.7257 cm^3
• 极化性: 31.640484 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 0.94
• LOG S: -2.24
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5