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

• ChemBase编号: 428167
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C24H31FN2O2/c1-18-15-21(7-8-23(18)29-3)24(28)26(2)17-20-10-13-27(14-11-20)12-9-19-5-4-6-22(25)16-19/h4-8,15-16,20H,9-14,17H2,1-3H3
• InChIKey: VIUSUTMBTKQSHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3410497
• LogD (pH = 7.4): 3.0793996
• Log P: 4.2702317
• 摩尔折射率: 116.2873 cm^3
• 极化性: 43.98004 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6