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

• ChemBase编号: 540809
• 分子式: C26H37FN4O
• 平均质量: 440.5965832
• 单一同位素质量: 440.29514004
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c(N(C)C)cccc1
• Canonical SMILES: CN(CCN(C(=O)c1ccccc1N(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H37FN4O/c1-28(2)16-17-31(26(32)23-12-6-8-14-25(23)29(3)4)19-21-10-9-15-30(18-21)20-22-11-5-7-13-24(22)27/h5-8,11-14,21H,9-10,15-20H2,1-4H3
• InChIKey: RAUNRTKRYRQWNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5751078
• LogD (pH = 7.4): 1.9494376
• Log P: 3.7940652
• 摩尔折射率: 132.3768 cm^3
• 极化性: 49.807323 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -2.48
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7