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

• ChemBase编号: 425927
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C22H27FN2O/c1-24-14-11-19(12-15-24)17-25(16-13-18-5-3-2-4-6-18)22(26)20-7-9-21(23)10-8-20/h2-10,19H,11-17H2,1H3
• InChIKey: WMKSNPTWEKWOFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.73765624
• LogD (pH = 7.4): 2.352204
• Log P: 3.9144814
• 摩尔折射率: 104.7829 cm^3
• 极化性: 39.774532 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.07
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6