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

• ChemBase编号: 500561
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)c3ccc(cc3)C)CC2)ncccn1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C26H31N5O2/c1-21-4-8-23(9-5-21)25(32)27-14-3-19-33-24-10-6-22(7-11-24)20-30-15-17-31(18-16-30)26-28-12-2-13-29-26/h2,4-13H,3,14-20H2,1H3,(H,27,32)
• InChIKey: RCLOSTHHRJATHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.242792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0195787
• LogD (pH = 7.4): 3.496065
• Log P: 3.6999052
• 摩尔折射率: 132.1935 cm^3
• 极化性: 49.667458 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: 3.57
• LOG S: -5.88
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9