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

• ChemBase编号: 589043
• 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(F)cccc2)CCC1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H29FN2O/c1-18-7-5-10-21(15-18)23(27)25(2)16-19-8-6-13-26(17-19)14-12-20-9-3-4-11-22(20)24/h3-5,7,9-11,15,19H,6,8,12-14,16-17H2,1-2H3
• InChIKey: QJXFORQKZFEZHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4911169
• LogD (pH = 7.4): 3.2143807
• Log P: 4.4694595
• 摩尔折射率: 109.7253 cm^3
• 极化性: 41.464832 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: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6