1-(cyclohexylmethyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 475870
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-14-10-16(21-20-14)11-19-13-18(24)8-5-9-22(17(18)23)12-15-6-3-2-4-7-15/h10,15,19,24H,2-9,11-13H2,1H3,(H,20,21)
• InChIKey: HAAIXKYIBJXOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-methyl-2H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.448078
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0819533
• LogD (pH = 7.4): 0.61759555
• Log P: 1.1234357
• 摩尔折射率: 94.4509 cm^3
• 极化性: 36.579998 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.59
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6