N-[(2-chlorophenyl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 434672
• 分子式: C30H30ClN5O2
• 平均质量: 528.0445
• 单一同位素质量: 527.20880291
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCc1c(Cl)cccc1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C30H30ClN5O2/c31-27-10-5-4-7-24(27)20-34-29(37)22-38-28-12-11-23(30-32-13-6-14-33-30)19-25(28)21-35-15-17-36(18-16-35)26-8-2-1-3-9-26/h1-14,19H,15-18,20-22H2,(H,34,37)
• InChIKey: GHBKPERRMSVMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-(2-chlorobenzyl)-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.36492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.272187
• LogD (pH = 7.4): 4.8903937
• Log P: 5.215448
• 摩尔折射率: 161.9088 cm^3
• 极化性: 58.41832 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.07
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9