N-[2-(dimethylamino)ethyl]-4-fluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 685414
• 分子式: C24H31F2N3O
• 平均质量: 415.5192464
• 单一同位素质量: 415.24351907
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1ccc(cc1)F
• Canonical SMILES: CN(CCN(C(=O)c1ccc(cc1)F)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H31F2N3O/c1-27(2)14-15-29(24(30)20-9-11-22(25)12-10-20)17-19-6-5-13-28(16-19)18-21-7-3-4-8-23(21)26/h3-4,7-12,19H,5-6,13-18H2,1-2H3
• InChIKey: GWBJUOKDXOHPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-fluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-fluoro-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-4-fluoro-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5324388
• LogD (pH = 7.4): 1.9911491
• Log P: 3.8287234
• 摩尔折射率: 118.1646 cm^3
• 极化性: 44.638695 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -2.89
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7