3-[(4-fluorophenyl)formamido]-N-(1-propylpiperidin-4-yl)propanamide

• ChemBase编号: 669494
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-2-11-22-12-8-16(9-13-22)21-17(23)7-10-20-18(24)14-3-5-15(19)6-4-14/h3-6,16H,2,7-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: FGIQURHDPCPBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-(1-propylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-(1-propylpiperidin-4-yl)propanamide
• 别名: 4-fluoro-N-{3-oxo-3-[(1-propylpiperidin-4-yl)amino]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.54439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0377605
• LogD (pH = 7.4): -0.5159933
• Log P: 1.2281301
• 摩尔折射率: 92.4761 cm^3
• 极化性: 35.101387 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: 1.73
• LOG S: -3.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7