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

• ChemBase编号: 472094
• 分子式: C24H31FN2O
• 平均质量: 382.5141432
• 单一同位素质量: 382.24204184
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1cc(c(cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C24H31FN2O/c1-18-6-9-22(15-19(18)2)24(28)26(3)16-21-5-4-13-27(17-21)14-12-20-7-10-23(25)11-8-20/h6-11,15,21H,4-5,12-14,16-17H2,1-3H3
• InChIKey: ZWOKJJJQVMTYHA-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,3,4-trimethylbenzamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,3,4-trimethylbenzamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,3,4-trimethylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7762393
• LogD (pH = 7.4): 3.3642569
• Log P: 4.982881
• 摩尔折射率: 114.7665 cm^3
• 极化性: 43.228043 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: 4.3
• LOG S: -5.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6