4-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]azepan-4-ol

• ChemBase编号: 855294
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O3/c1-20-11-13-21(14-12-20)17-5-3-16(4-6-17)18(24)22-9-2-7-19(25,15-23)8-10-22/h3-6,23,25H,2,7-15H2,1H3
• InChIKey: SBOUDFKKHFOMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.835806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9467607
• LogD (pH = 7.4): -0.22453946
• Log P: 0.29549065
• 摩尔折射率: 99.9593 cm^3
• 极化性: 37.71206 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.5
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 3