2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 829488
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: c1(C(C(=O)NCCN2CCCCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCN1CCCCC1)C
• InChI: InChI=1S/C17H26FN3O/c1-20(2)16(14-7-6-8-15(18)13-14)17(22)19-9-12-21-10-4-3-5-11-21/h6-8,13,16H,3-5,9-12H2,1-2H3,(H,19,22)
• InChIKey: VTBBPXQUYYCSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.916598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7710847
• LogD (pH = 7.4): 1.0488106
• Log P: 2.0330281
• 摩尔折射率: 87.527 cm^3
• 极化性: 33.763653 Å^3
• 极化表面积: 35.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.35
• 极化表面积: 35.58 Å^2