1-(cyclohexylmethyl)-3-hydroxy-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 409746
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1cn(nc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H32N4O2/c1-21(12-17-11-20-22(2)13-17)15-19(25)9-6-10-23(18(19)24)14-16-7-4-3-5-8-16/h11,13,16,25H,3-10,12,14-15H2,1-2H3
• InChIKey: TXGLVLPJZKGHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.44289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9643334
• LogD (pH = 7.4): 0.80662644
• Log P: 1.5787884
• 摩尔折射率: 110.4926 cm^3
• 极化性: 38.417904 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.38
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6