6-(3-ethylpiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase编号: 724363
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N4O2/c1-3-19-16-26(14-13-23-19)21-11-8-18(15-25-21)22(27)24-12-4-5-17-6-9-20(28-2)10-7-17/h6-11,15,19,23H,3-5,12-14,16H2,1-2H3,(H,24,27)
• InChIKey: LMTADYUARGIWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-ethylpiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-ethylpiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: 6-(3-ethylpiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18645635
• LogD (pH = 7.4): 1.6445166
• Log P: 3.235592
• 摩尔折射率: 112.7483 cm^3
• 极化性: 42.88418 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 3.34
• LOG S: -4.84
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8