2-ethyl-1-[4-(3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 468062
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(N2CCN(Cc3cc(OC4CCN(C(=O)C(CC)CC)CC4)ccc3)CC2)ncccn1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ncccn1)CC
• InChI: InChI=1S/C26H37N5O2/c1-3-22(4-2)25(32)30-13-9-23(10-14-30)33-24-8-5-7-21(19-24)20-29-15-17-31(18-16-29)26-27-11-6-12-28-26/h5-8,11-12,19,22-23H,3-4,9-10,13-18,20H2,1-2H3
• InChIKey: GDETXLXULQQPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[4-(3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[4-(3-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]butan-1-one
• 别名: 2-[4-(3-{[1-(2-ethylbutanoyl)-4-piperidinyl]oxy}benzyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.974593
• LogD (pH = 7.4): 3.4399314
• Log P: 3.6368468
• 摩尔折射率: 132.3485 cm^3
• 极化性: 50.68825 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6