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

• ChemBase编号: 382493
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3ccncc3)ccc2)CC1
• Canonical SMILES: O=C(c1ccncc1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C28H34N4O2/c1-22-6-3-9-27(23(22)2)32-17-15-31(16-18-32)21-24-7-4-8-26(20-24)34-19-5-12-30-28(33)25-10-13-29-14-11-25/h3-4,6-11,13-14,20H,5,12,15-19,21H2,1-2H3,(H,30,33)
• InChIKey: UUJQDDJABPZIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0235043
• LogD (pH = 7.4): 3.7412302
• Log P: 4.2403784
• 摩尔折射率: 138.4675 cm^3
• 极化性: 52.334366 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: 4.6
• LOG S: -5.8
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9