ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 567506
• 分子式: C27H33FN4O
• 平均质量: 448.5755232
• 单一同位素质量: 448.26383992
• SMILES: c1(ncccn1)Oc1ccc(CN(CC2CN(CCc3cc(F)ccc3)CCC2)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)Oc1ncccn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C27H33FN4O/c1-2-31(19-23-9-11-26(12-10-23)33-27-29-14-5-15-30-27)20-24-7-4-16-32(21-24)17-13-22-6-3-8-25(28)18-22/h3,5-6,8-12,14-15,18,24H,2,4,7,13,16-17,19-21H2,1H3
• InChIKey: WHRXNERUIONHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-[4-(2-pyrimidinyloxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03204083
• LogD (pH = 7.4): 2.5180094
• Log P: 5.2118134
• 摩尔折射率: 131.9547 cm^3
• 极化性: 50.623035 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.99
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9