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

• ChemBase编号: 843983
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(C1CCOCC1)C)O
• Canonical SMILES: CN(C1CCOCC1)CC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C19H34N2O3/c1-20(17-8-12-24-13-9-17)15-19(23)10-5-11-21(18(19)22)14-16-6-3-2-4-7-16/h16-17,23H,2-15H2,1H3
• InChIKey: PROVEKSJDHDDCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.456689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.037511
• LogD (pH = 7.4): -0.90506786
• Log P: 1.3876413
• 摩尔折射率: 95.4521 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 53.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.71
• 极化表面积: 53.01 Å^2