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

• ChemBase编号: 323597
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C25H33FN2O3/c1-27(25(29)16-19-10-11-23(30-2)24(15-19)31-3)17-20-7-6-13-28(18-20)14-12-21-8-4-5-9-22(21)26/h4-5,8-11,15,20H,6-7,12-14,16-18H2,1-3H3
• InChIKey: ZRCYCNXKTZKRIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63180506
• LogD (pH = 7.4): 2.3513076
• Log P: 3.620861
• 摩尔折射率: 121.6619 cm^3
• 极化性: 46.79601 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7