2-[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 483114
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C(=O)(N1CCOCC1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(CC(=O)N1CCOCC1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-23(17-21(26)25-11-13-27-14-12-25)15-19-3-2-9-24(16-19)10-8-18-4-6-20(22)7-5-18/h4-7,19H,2-3,8-17H2,1H3
• InChIKey: JZUFQKXSFOWPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-1-(morpholin-4-yl)ethanone
• 别名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methyl(2-morpholin-4-yl-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8210094
• LogD (pH = 7.4): -0.521718
• Log P: 1.7748617
• 摩尔折射率: 106.5171 cm^3
• 极化性: 41.027065 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7