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

• ChemBase编号: 859183
• 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)c3cnccc3)C)ccc2)CC1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1cccnc1
• InChI: InChI=1S/C26H29ClN4O2/c1-20(17-29-26(32)22-6-4-10-28-18-22)33-25-9-2-5-21(15-25)19-30-11-13-31(14-12-30)24-8-3-7-23(27)16-24/h2-10,15-16,18,20H,11-14,17,19H2,1H3,(H,29,32)
• InChIKey: QKFLXCDUBPLKEW-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-3-carboxamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-3-carboxamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.811682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0528698
• LogD (pH = 7.4): 3.7425501
• Log P: 4.174196
• 摩尔折射率: 132.7433 cm^3
• 极化性: 50.657326 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: 4.47
• LOG S: -5.64
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8