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

• ChemBase编号: 483678
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(OCC(CN(C)C)O)cc1)C1CCCCC1
• Canonical SMILES: CN(CC(COc1ccc(cc1)CN1CCN(C(=O)C1)C1CCCCC1)O)C
• InChI: InChI=1S/C22H35N3O3/c1-23(2)15-20(26)17-28-21-10-8-18(9-11-21)14-24-12-13-25(22(27)16-24)19-6-4-3-5-7-19/h8-11,19-20,26H,3-7,12-17H2,1-2H3
• InChIKey: VLJXEEUBRFSWLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.080269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7635642
• LogD (pH = 7.4): 0.55657655
• Log P: 1.8914193
• 摩尔折射率: 111.7909 cm^3
• 极化性: 43.88885 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