N-{3-[cyclopentyl(methyl)amino]propyl}-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 395034
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: c1(C(C(=O)NCCCN(C2CCCC2)C)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C1CCCC1)CCCNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C19H30FN3O/c1-22(2)18(16-11-6-7-12-17(16)20)19(24)21-13-8-14-23(3)15-9-4-5-10-15/h6-7,11-12,15,18H,4-5,8-10,13-14H2,1-3H3,(H,21,24)
• InChIKey: FWOCOWOKBFJUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[cyclopentyl(methyl)amino]propyl}-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC传统名: N-{3-[cyclopentyl(methyl)amino]propyl}-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• 别名: N-{3-[cyclopentyl(methyl)amino]propyl}-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7148695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.686294
• LogD (pH = 7.4): -0.14049236
• Log P: 2.5973237
• 摩尔折射率: 96.6636 cm^3
• 极化性: 37.44485 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.14
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8