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

• ChemBase编号: 530232
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1ncccc1C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1ncccc1C
• InChI: InChI=1S/C21H33N3O2/c1-17-8-6-12-22-19(17)15-23(2)16-21(26)11-7-13-24(20(21)25)14-18-9-4-3-5-10-18/h6,8,12,18,26H,3-5,7,9-11,13-16H2,1-2H3
• InChIKey: KUNPELAUNUFBLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48285785
• LogD (pH = 7.4): 2.1407294
• Log P: 2.5281491
• 摩尔折射率: 103.9513 cm^3
• 极化性: 40.711697 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 3.47
• LOG S: -2.6
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6