4-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 532518
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C1(=O)N(CCN(C1)Cc1cc(OCC(CN(C2CCCCC2)C)O)ccc1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C22H35N3O3/c1-23-11-12-25(16-22(23)27)14-18-7-6-10-21(13-18)28-17-20(26)15-24(2)19-8-4-3-5-9-19/h6-7,10,13,19-20,26H,3-5,8-9,11-12,14-17H2,1-2H3
• InChIKey: VACBUGQGHBPSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 4-[(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]-1-methylpiperazin-2-one
• 别名: 4-(3-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.079609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2169235
• LogD (pH = 7.4): -0.4632055
• Log P: 1.8914193
• 摩尔折射率: 111.7909 cm^3
• 极化性: 43.888885 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 2.13
• LOG S: -3.86
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8