[3-(3-methylbut-2-en-1-yl)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 501440
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N1CC(CC=C(C)C)(CO)CCC1)c1c(ccnc1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cnccc1C)CC=C(C)C
• InChI: InChI=1S/C18H26N2O2/c1-14(2)5-8-18(13-21)7-4-10-20(12-18)17(22)16-11-19-9-6-15(16)3/h5-6,9,11,21H,4,7-8,10,12-13H2,1-3H3
• InChIKey: QEKRFPTVACRJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[(4-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0482104
• LogD (pH = 7.4): 2.0940762
• Log P: 2.0947015
• 摩尔折射率: 89.8021 cm^3
• 极化性: 33.93181 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.96
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4