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

• ChemBase编号: 447384
• 分子式: C23H29FN2O
• 平均质量: 368.4875632
• 单一同位素质量: 368.22639178
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C23H29FN2O/c1-18-7-3-4-9-20(18)12-14-26-13-6-8-19(17-26)16-25(2)23(27)21-10-5-11-22(24)15-21/h3-5,7,9-11,15,19H,6,8,12-14,16-17H2,1-2H3
• InChIKey: FNFFVOZFZBRZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-fluoro-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• 别名: 3-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): 1.1347579
• LogD (pH = 7.4): 2.5448709
• Log P: 4.4694595
• 摩尔折射率: 109.7253 cm^3
• 极化性: 41.463306 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: -4.51
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6