{1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 351294
• 分子式: C17H31NO3
• 平均质量: 297.43294
• 单一同位素质量: 297.23039386
• SMILES: N1(C(=O)C2CCC(CC2)CO)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)C1CCC(CC1)CO
• InChI: InChI=1S/C17H31NO3/c1-2-8-17(13-20)9-3-10-18(12-17)16(21)15-6-4-14(11-19)5-7-15/h14-15,19-20H,2-13H2,1H3
• InChIKey: CFEROAKXPAMLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-propylpiperidin-3-yl}methanol
• 别名: (1-{[4-(hydroxymethyl)cyclohexyl]carbonyl}-3-propyl-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.660562
• LogD (pH = 7.4): 1.6605661
• Log P: 1.6605662
• 摩尔折射率: 83.8502 cm^3
• 极化性: 33.033833 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.79
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5