[3-(3-methylbut-2-en-1-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 556277
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)Cc1ncccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccn1)CC=C(C)C
• InChI: InChI=1S/C17H26N2O/c1-15(2)7-9-17(14-20)8-5-11-19(13-17)12-16-6-3-4-10-18-16/h3-4,6-7,10,20H,5,8-9,11-14H2,1-2H3
• InChIKey: JHNNHEFGIXHXSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol
• 别名: [3-(3-methyl-2-buten-1-yl)-1-(2-pyridinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.061467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15027225
• LogD (pH = 7.4): 1.8474808
• Log P: 2.3061564
• 摩尔折射率: 83.9096 cm^3
• 极化性: 32.722885 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 2.35
• LOG S: -0.9
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5