1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one

• ChemBase编号: 592284
• 分子式: C17H31NO3
• 平均质量: 297.43294
• 单一同位素质量: 297.23039386
• SMILES: N1(C(=O)C(COC)(C)C)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: COCC(C(=O)N1CCCC(C1)(CO)CC=C(C)C)(C)C
• InChI: InChI=1S/C17H31NO3/c1-14(2)7-9-17(12-19)8-6-10-18(11-17)15(20)16(3,4)13-21-5/h7,19H,6,8-13H2,1-5H3
• InChIKey: KQDPFFSKHPFGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
• 别名: [1-(3-methoxy-2,2-dimethylpropanoyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.106668
• LogD (pH = 7.4): 2.10667
• Log P: 2.10667
• 摩尔折射率: 86.4756 cm^3
• 极化性: 33.589077 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.53
• LOG S: -3.53
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6