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

• ChemBase编号: 730173
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)C)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN(C(=O)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H30FN3O/c1-16(24)23(12-11-21(2)3)14-17-7-6-10-22(13-17)15-18-8-4-5-9-19(18)20/h4-5,8-9,17H,6-7,10-15H2,1-3H3
• InChIKey: KGPJGFHYZGWFFP-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)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5431519
• LogD (pH = 7.4): -0.018495621
• Log P: 1.831847
• 摩尔折射率: 97.2777 cm^3
• 极化性: 37.44666 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7