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

• ChemBase编号: 434048
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CN(C)C
• Canonical SMILES: CCN(C(=O)CN(C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H32FN3O/c1-4-24(20(25)16-22(2)3)15-18-8-6-11-23(14-18)12-10-17-7-5-9-19(21)13-17/h5,7,9,13,18H,4,6,8,10-12,14-16H2,1-3H3
• InChIKey: WTLZIKLZNOITIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6146026
• LogD (pH = 7.4): 0.7469239
• Log P: 2.3501701
• 摩尔折射率: 102.1912 cm^3
• 极化性: 39.214283 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: 3.05
• LOG S: -1.32
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6