1-(cyclohexylmethyl)-3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 364476
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1n(ccn1)CC)C)O
• Canonical SMILES: CCn1ccnc1CN(CC1(O)CCCN(C1=O)CC1CCCCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-3-23-13-11-21-18(23)15-22(2)16-20(26)10-7-12-24(19(20)25)14-17-8-5-4-6-9-17/h11,13,17,26H,3-10,12,14-16H2,1-2H3
• InChIKey: XWONFNIWVTTXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24442771
• LogD (pH = 7.4): 1.5311551
• Log P: 1.6861088
• 摩尔折射率: 103.5163 cm^3
• 极化性: 40.26494 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.82
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7