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

• ChemBase编号: 328179
• 分子式: C31H33N5O2
• 平均质量: 507.62602
• 单一同位素质量: 507.26342532
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)c3ccc(cc3)c3ccccc3)CC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C31H33N5O2/c37-30(28-12-10-27(11-13-28)26-6-2-1-3-7-26)32-18-5-23-38-29-14-8-25(9-15-29)24-35-19-21-36(22-20-35)31-33-16-4-17-34-31/h1-4,6-17H,5,18-24H2,(H,32,37)
• InChIKey: RGQSLEUZRUMHIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.919069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1533825
• LogD (pH = 7.4): 4.629869
• Log P: 4.8337092
• 摩尔折射率: 152.2885 cm^3
• 极化性: 58.885777 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 4.96
• LOG S: -7.21
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 10