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

• ChemBase编号: 406964
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)CCc1ncccc1
• Canonical SMILES: OCC1(CCCN(C1)CCc1ccccn1)CC=C(C)C
• InChI: InChI=1S/C18H28N2O/c1-16(2)7-10-18(15-21)9-5-12-20(14-18)13-8-17-6-3-4-11-19-17/h3-4,6-7,11,21H,5,8-10,12-15H2,1-2H3
• InChIKey: YYGBYVPRTTYMTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 88.609 cm^3
• 极化性: 34.492218 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.061485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5634213
• LogD (pH = 7.4): 1.1088718
• Log P: 2.543169

Provided by Chembridge

• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.45