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

• ChemBase编号: 648145
• 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)Cc1c(C)cccc1
• Canonical SMILES: CN(CCN(C(=O)Cc1ccccc1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H36FN3O/c1-21-9-4-5-11-23(21)17-26(31)30(16-15-28(2)3)19-22-10-8-14-29(18-22)20-24-12-6-7-13-25(24)27/h4-7,9,11-13,22H,8,10,14-20H2,1-3H3
• InChIKey: YJUVHWDWVOGHQW-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)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(2-methylphenyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.195379
• LogD (pH = 7.4): 2.3292794
• Log P: 4.1796083
• 摩尔折射率: 127.0408 cm^3
• 极化性: 48.81294 Å^3
• 极化表面积: 26.79 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: 4.74
• LOG S: -2.72
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8