4-fluoro-3-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide

• ChemBase编号: 464703
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(N(CC1N(C)CCCC1)C)c1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C16H23FN2O2/c1-18-9-5-4-6-13(18)11-19(2)16(20)12-7-8-14(17)15(10-12)21-3/h7-8,10,13H,4-6,9,11H2,1-3H3
• InChIKey: LHNZRTPKZAMAMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-3-methoxy-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• 别名: 4-fluoro-3-methoxy-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58396024
• LogD (pH = 7.4): 1.183614
• Log P: 2.1850467
• 摩尔折射率: 81.4407 cm^3
• 极化性: 30.879496 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3