3-chloro-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide

• ChemBase编号: 424274
• 分子式: C25H28ClN5O2
• 平均质量: 465.97512
• 单一同位素质量: 465.19315284
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)c3cc(Cl)ccc3)CC2)ncccn1
• Canonical SMILES: Clc1cccc(c1)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C25H28ClN5O2/c26-22-5-1-4-21(18-22)24(32)27-12-3-17-33-23-8-6-20(7-9-23)19-30-13-15-31(16-14-30)25-28-10-2-11-29-25/h1-2,4-11,18H,3,12-17,19H2,(H,27,32)
• InChIKey: JEVANRYRXYVVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• IUPAC传统名: 3-chloro-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]benzamide
• 别名: 3-chloro-N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.573502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.110202
• LogD (pH = 7.4): 3.586688
• Log P: 3.7905283
• 摩尔折射率: 131.9571 cm^3
• 极化性: 49.771374 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.07
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9