(5-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 594663
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(c(c1)CO)OC(C)C
• InChI: InChI=1S/C20H31NO3/c1-4-8-20(15-23)9-5-10-21(14-20)12-17-6-7-19(24-16(2)3)18(11-17)13-22/h4,6-7,11,16,22-23H,1,5,8-10,12-15H2,2-3H3
• InChIKey: CCINYGOAIZRAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (5-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-2-isopropoxyphenyl)methanol
• 别名: {3-allyl-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.523211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29017717
• LogD (pH = 7.4): 1.4419289
• Log P: 2.6607225
• 摩尔折射率: 99.0797 cm^3
• 极化性: 38.57609 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.66
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8