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

• ChemBase编号: 343863
• 分子式: C22H26ClFN2O
• 平均质量: 388.9060432
• 单一同位素质量: 388.17176936
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)c(cc(cc1)Cl)F
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc(cc1F)Cl)CCc1ccccc1
• InChI: InChI=1S/C22H26ClFN2O/c1-25-12-9-18(10-13-25)16-26(14-11-17-5-3-2-4-6-17)22(27)20-8-7-19(23)15-21(20)24/h2-8,15,18H,9-14,16H2,1H3
• InChIKey: BGRQHHOXFDNIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-chloro-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 4-chloro-2-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): 1.341701
• LogD (pH = 7.4): 2.9562488
• Log P: 4.518526
• 摩尔折射率: 109.5877 cm^3
• 极化性: 41.65091 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: 4.34
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6