1-(cyclohexylmethyl)-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one

• ChemBase编号: 530646
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCCC
• Canonical SMILES: CCCNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C16H30N2O2/c1-2-10-17-13-16(20)9-6-11-18(15(16)19)12-14-7-4-3-5-8-14/h14,17,20H,2-13H2,1H3
• InChIKey: XNLPSGJVRRUYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(propylamino)methyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(propylamino)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.459599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2456441
• LogD (pH = 7.4): -0.12741643
• Log P: 1.9227376
• 摩尔折射率: 80.9545 cm^3
• 极化性: 32.094196 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -2.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4