1-(2-cyclohexylethyl)-3-hydroxy-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 368948
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(CCc1ncccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C22H35N3O2/c1-24(16-12-20-10-5-6-14-23-20)18-22(27)13-7-15-25(21(22)26)17-11-19-8-3-2-4-9-19/h5-6,10,14,19,27H,2-4,7-9,11-13,15-18H2,1H3
• InChIKey: DAOBNYSXZABTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(2-pyridin-2-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37936553
• LogD (pH = 7.4): 1.3472172
• Log P: 2.6183555
• 摩尔折射率: 108.2875 cm^3
• 极化性: 42.55637 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.99
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8