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

• ChemBase编号: 684372
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2cc(C(=O)C)ccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1cccc(c1)C(=O)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O2/c1-20(29)23-8-5-6-22(16-23)18-28(14-15-30-2)17-21-10-12-27(13-11-21)19-24-7-3-4-9-25(24)26/h3-9,16,21H,10-15,17-19H2,1-2H3
• InChIKey: ZIEOGNGXSBAJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenyl)ethanone
• 别名: 1-(3-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8432295
• LogD (pH = 7.4): 1.6678306
• Log P: 3.7798965
• 摩尔折射率: 121.1451 cm^3
• 极化性: 46.57547 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -2.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9