N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 684111
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2ccc(C(=O)NCCc3cc(c(cc3)OC)O)cc2)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1O)CCNC(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C21H27N3O3/c1-23-11-13-24(14-12-23)18-6-4-17(5-7-18)21(26)22-10-9-16-3-8-20(27-2)19(25)15-16/h3-8,15,25H,9-14H2,1-2H3,(H,22,26)
• InChIKey: UCLFVQZZVHDPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.903865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31051087
• LogD (pH = 7.4): 2.031903
• Log P: 2.5546234
• 摩尔折射率: 108.3235 cm^3
• 极化性: 40.70206 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6