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

• ChemBase编号: 339056
• 分子式: C26H37FN4O
• 平均质量: 440.5965832
• 单一同位素质量: 440.29514004
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1cc(N(C)C)ccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)N(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H37FN4O/c1-28(2)15-16-31(26(32)22-11-7-12-24(17-22)29(3)4)19-21-9-8-14-30(18-21)20-23-10-5-6-13-25(23)27/h5-7,10-13,17,21H,8-9,14-16,18-20H2,1-4H3
• InChIKey: YZIKGQQTCFMYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 3-(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): -1.5745535
• LogD (pH = 7.4): 1.9558873
• Log P: 3.7940652
• 摩尔折射率: 132.3768 cm^3
• 极化性: 49.806168 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: -2.94
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7