{1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 694694
• 分子式: C18H31NO3
• 平均质量: 309.44364
• 单一同位素质量: 309.23039386
• SMILES: N1(C(=O)C2(COC)CCC2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C18H31NO3/c1-15(2)6-10-17(13-20)7-5-11-19(12-17)16(21)18(14-22-3)8-4-9-18/h6,20H,4-5,7-14H2,1-3H3
• InChIKey: OIHSOYPAZNESPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: [1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-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): 2.0875106
• LogD (pH = 7.4): 2.0875125
• Log P: 2.0875125
• 摩尔折射率: 89.2744 cm^3
• 极化性: 34.70276 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: 2.4
• LOG S: -3.51
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6