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

• ChemBase编号: 424845
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)C
• Canonical SMILES: CCN(C(=O)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H27FN2O/c1-3-21(15(2)22)14-17-7-5-10-20(13-17)11-9-16-6-4-8-18(19)12-16/h4,6,8,12,17H,3,5,7,9-11,13-14H2,1-2H3
• InChIKey: ITFFBBYLGLPWSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5157185
• LogD (pH = 7.4): 1.2088877
• Log P: 2.4586716
• 摩尔折射率: 88.7622 cm^3
• 极化性: 34.004486 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.51
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5