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

• ChemBase编号: 420603
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H31FN2O3/c1-26(24(28)21-5-4-6-22(29-2)23(21)30-3)17-19-12-15-27(16-13-19)14-11-18-7-9-20(25)10-8-18/h4-10,19H,11-17H2,1-3H3
• InChIKey: UIONSVNTGJLMFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42665493
• LogD (pH = 7.4): 2.0447593
• Log P: 3.5991387
• 摩尔折射率: 117.7093 cm^3
• 极化性: 44.743145 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6