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

• ChemBase编号: 605343
• 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)c3cnccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccnc1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C28H34N4O2/c1-22-7-3-11-27(23(22)2)32-16-14-31(15-17-32)21-24-8-4-10-26(19-24)34-18-6-13-30-28(33)25-9-5-12-29-20-25/h3-5,7-12,19-20H,6,13-18,21H2,1-2H3,(H,30,33)
• InChIKey: CKTICJRJJLTBRL-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-3-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-3-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.846448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.021564
• LogD (pH = 7.4): 3.7412055
• Log P: 4.2403784
• 摩尔折射率: 138.4675 cm^3
• 极化性: 52.33505 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: -5.79
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9