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

• ChemBase编号: 348511
• 分子式: C23H29NO2
• 平均质量: 351.48186
• 单一同位素质量: 351.21982917
• SMILES: N1(Cc2c(OCc3ccccc3)cccc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H29NO2/c1-2-13-23(19-25)14-8-15-24(18-23)16-21-11-6-7-12-22(21)26-17-20-9-4-3-5-10-20/h2-7,9-12,25H,1,8,13-19H2
• InChIKey: KAABAIGBYXJGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(benzyloxy)phenyl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(benzyloxy)phenyl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• 别名: {3-allyl-1-[2-(benzyloxy)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.061495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4214462
• LogD (pH = 7.4): 3.1514583
• Log P: 4.3791623
• 摩尔折射率: 107.709 cm^3
• 极化性: 42.070885 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.46
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8