N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylbenzamide

• ChemBase编号: 418219
• 分子式: C23H29FN2O
• 平均质量: 368.4875632
• 单一同位素质量: 368.22639178
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccccc1C)C
• InChI: InChI=1S/C23H29FN2O/c1-18-6-3-4-8-22(18)23(27)25(2)16-20-7-5-14-26(17-20)15-13-19-9-11-21(24)12-10-19/h3-4,6,8-12,20H,5,7,13-17H2,1-2H3
• InChIKey: DCNRHUAPKNIIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylbenzamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylbenzamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,2-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2644314
• LogD (pH = 7.4): 2.853985
• Log P: 4.4694595
• 摩尔折射率: 109.7253 cm^3
• 极化性: 41.463966 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: 3.85
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6