N-[3-({[(4-methoxynaphthalen-1-yl)methyl]amino}methyl)-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 571281
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1c2c(c(cc1)OC)cccc2)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CNCc1cc(NC(=O)C)cc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C27H32N4O3/c1-19(32)29-23-15-20(14-22(16-23)27(33)31-12-10-30(2)11-13-31)17-28-18-21-8-9-26(34-3)25-7-5-4-6-24(21)25/h4-9,14-16,28H,10-13,17-18H2,1-3H3,(H,29,32)
• InChIKey: HCWPXNSKTUQSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(4-methoxynaphthalen-1-yl)methyl]amino}methyl)-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[3-({[(4-methoxynaphthalen-1-yl)methyl]amino}methyl)-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
• 别名: N-{3-({[(4-methoxy-1-naphthyl)methyl]amino}methyl)-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.9153595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6052909
• LogD (pH = 7.4): 1.3298864
• Log P: 2.4706957
• 摩尔折射率: 136.6169 cm^3
• 极化性: 52.880356 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.7
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6