3-[(4-fluorophenyl)formamido]-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}propanamide

• ChemBase编号: 615895
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCC1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O3/c1-26-12-11-23-10-2-3-15(14-23)13-22-18(24)8-9-21-19(25)16-4-6-17(20)7-5-16/h4-7,15H,2-3,8-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: HRWHKUOWXWHKNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.578505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3043737
• LogD (pH = 7.4): -0.6412171
• Log P: 0.8039817
• 摩尔折射率: 98.9662 cm^3
• 极化性: 37.656998 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9