2-fluoro-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 473833
• 分子式: C23H29FN2O
• 平均质量: 368.4875632
• 单一同位素质量: 368.22639178
• SMILES: C(=O)(c1c(F)cccc1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: Cc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccccc1F)C
• InChI: InChI=1S/C23H29FN2O/c1-18-8-3-4-10-20(18)13-15-26-14-7-9-19(17-26)16-25(2)23(27)21-11-5-6-12-22(21)24/h3-6,8,10-12,19H,7,9,13-17H2,1-2H3
• InChIKey: JPUVWKDUQKGFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-fluoro-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.144322
• LogD (pH = 7.4): 2.573106
• Log P: 4.4694595
• 摩尔折射率: 109.7253 cm^3
• 极化性: 41.4648 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: 3.88
• LOG S: -4.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6