N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-4-carboxamide

• ChemBase编号: 835644
• 分子式: C26H29ClN4O2
• 平均质量: 464.98706
• 单一同位素质量: 464.19790387
• SMILES: N1(c2cc(Cl)ccc2)CCN(Cc2cc(OC(CNC(=O)c3ccncc3)C)ccc2)CC1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1ccncc1
• InChI: InChI=1S/C26H29ClN4O2/c1-20(18-29-26(32)22-8-10-28-11-9-22)33-25-7-2-4-21(16-25)19-30-12-14-31(15-13-30)24-6-3-5-23(27)17-24/h2-11,16-17,20H,12-15,18-19H2,1H3,(H,29,32)
• InChIKey: USOZRTSFBJMWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-4-carboxamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]isonicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.64

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.138727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0548317
• LogD (pH = 7.4): 3.7425752
• Log P: 4.174196
• 摩尔折射率: 132.7433 cm^3
• 极化性: 50.65666 Å^3
• 极化表面积: 57.7 Å^2