2-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 635021
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C20H31NO3/c1-17(2)8-10-20(16-23)9-3-11-21(15-20)14-18-4-6-19(7-5-18)24-13-12-22/h4-8,22-23H,3,9-16H2,1-2H3
• InChIKey: RKPKYSMUXVXWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.780314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4226002
• LogD (pH = 7.4): 1.2861322
• Log P: 2.5945835
• 摩尔折射率: 99.3442 cm^3
• 极化性: 38.582558 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: 2.78
• LOG S: -3.0
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8