{1-[(4-methoxypyridin-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 774773
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1nccc(c1)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1nccc(c1)OC
• InChI: InChI=1S/C16H24N2O2/c1-3-6-16(13-19)7-4-9-18(12-16)11-14-10-15(20-2)5-8-17-14/h3,5,8,10,19H,1,4,6-7,9,11-13H2,2H3
• InChIKey: IQHQKHWKOKJKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methoxypyridin-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4-methoxypyridin-2-yl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[(4-methoxy-2-pyridinyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34769335
• LogD (pH = 7.4): 1.2253453
• Log P: 1.5184888
• 摩尔折射率: 80.4173 cm^3
• 极化性: 31.534231 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.53
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6