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

• ChemBase编号: 756103
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C(C)C
• Canonical SMILES: CN(CCN(C(=O)C(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H34FN3O/c1-17(2)21(26)25(13-12-23(3)4)15-18-8-7-11-24(14-18)16-19-9-5-6-10-20(19)22/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3
• InChIKey: KKTNZYPHIGPMOT-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-methylpropanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methylpropanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2996187
• LogD (pH = 7.4): 1.2250397
• Log P: 3.0753691
• 摩尔折射率: 106.4791 cm^3
• 极化性: 41.1301 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: 3.41
• LOG S: -1.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6