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

• ChemBase编号: 564638
• 分子式: C26H36FN3O
• 平均质量: 425.5819432
• 单一同位素质量: 425.28424101
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1cc(c(cc1)C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(c(c1)C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H36FN3O/c1-20-11-12-23(16-21(20)2)26(31)30(15-14-28(3)4)18-22-8-7-13-29(17-22)19-24-9-5-6-10-25(24)27/h5-6,9-12,16,22H,7-8,13-15,17-19H2,1-4H3
• InChIKey: BOEYOXIHYMPAFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6555612
• LogD (pH = 7.4): 2.8686569
• Log P: 4.7128644
• 摩尔折射率: 128.0306 cm^3
• 极化性: 48.515247 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: 4.84
• LOG S: -3.17
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7