N-{2-[(4-fluorophenyl)formamido]ethyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 858823
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(CCC(=O)NCCNC(=O)c2ccc(cc2)F)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-22-13-3-2-4-16(22)9-10-17(23)20-11-12-21-18(24)14-5-7-15(19)8-6-14/h5-8,16H,2-4,9-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: IGGAGJJAVMXUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-fluorophenyl)formamido]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{2-[(4-fluorophenyl)formamido]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: 4-fluoro-N-(2-{[3-(1-methyl-2-piperidinyl)propanoyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.571905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8482697
• LogD (pH = 7.4): -0.57110816
• Log P: 1.5394325
• 摩尔折射率: 92.3387 cm^3
• 极化性: 35.10138 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.35
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7