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

• ChemBase编号: 550364
• 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)c3ncccc3)C)ccc2)CC1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1ccccn1
• InChI: InChI=1S/C26H29ClN4O2/c1-20(18-29-26(32)25-10-2-3-11-28-25)33-24-9-4-6-21(16-24)19-30-12-14-31(15-13-30)23-8-5-7-22(27)17-23/h2-11,16-17,20H,12-15,18-19H2,1H3,(H,29,32)
• InChIKey: FJYMSLHHOUUHFA-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-2-carboxamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-2-carboxamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4437988
• LogD (pH = 7.4): 4.128465
• Log P: 4.5600457
• 摩尔折射率: 132.3713 cm^3
• 极化性: 50.66227 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.88
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8