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

• ChemBase编号: 492555
• 分子式: C26H29ClN4O2
• 平均质量: 464.98706
• 单一同位素质量: 464.19790387
• SMILES: N1(c2c(Cl)cccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)c2ncccc2)CC1
• Canonical SMILES: O=C(c1ccccn1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O2/c27-23-6-1-2-8-25(23)31-17-15-30(16-18-31)20-21-9-11-22(12-10-21)33-19-5-14-29-26(32)24-7-3-4-13-28-24/h1-4,6-13H,5,14-20H2,(H,29,32)
• InChIKey: ASYRYVLZUHRPKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5833845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7206194
• LogD (pH = 7.4): 4.065611
• Log P: 4.2034307
• 摩尔折射率: 132.8179 cm^3
• 极化性: 50.66599 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.86
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9