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

• ChemBase编号: 341893
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H31FN2O3/c1-26(24(28)20-10-6-12-22(29-2)23(20)30-3)16-18-8-7-14-27(17-18)15-13-19-9-4-5-11-21(19)25/h4-6,9-12,18H,7-8,13-17H2,1-3H3
• InChIKey: HXTSTXIRLUJHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2,3-dimethoxy-N-methylbenzamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2,3-dimethoxy-N-methylbenzamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-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): 0.68485594
• LogD (pH = 7.4): 2.4154513
• Log P: 3.6406956
• 摩尔折射率: 117.6105 cm^3
• 极化性: 44.74488 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: -3.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6