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

• ChemBase编号: 318974
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1cc(Oc2ccccc2)ccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc(CNCc2cccc(c2)Oc2ccccc2)cc(c1)NC(=O)C
• InChI: InChI=1S/C28H32N4O3/c1-21(33)30-25-16-23(15-24(18-25)28(34)32-13-11-31(2)12-14-32)20-29-19-22-7-6-10-27(17-22)35-26-8-4-3-5-9-26/h3-10,15-18,29H,11-14,19-20H2,1-2H3,(H,30,33)
• InChIKey: YVXUMADISHITIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6065546
• LogD (pH = 7.4): 2.3612883
• Log P: 3.1391773
• 摩尔折射率: 139.9443 cm^3
• 极化性: 53.172966 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.4
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8