2-(3-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 494153
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(CO)CC=C
• InChI: InChI=1S/C18H27NO3/c1-2-7-18(15-21)8-4-9-19(14-18)13-16-5-3-6-17(12-16)22-11-10-20/h2-3,5-6,12,20-21H,1,4,7-11,13-15H2
• InChIKey: ATYZCKRMQGMVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.780328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1274635
• LogD (pH = 7.4): 0.5452295
• Log P: 1.9645873
• 摩尔折射率: 89.3887 cm^3
• 极化性: 34.895576 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: 1.71
• LOG S: -1.88
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8