(2-ethoxy-5-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 440342
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N1(Cc2cc(c(cc2)OCC)CO)C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C18H29NO3/c1-3-22-18-8-7-15(12-16(18)14-20)13-19-10-5-4-6-17(19)9-11-21-2/h7-8,12,17,20H,3-6,9-11,13-14H2,1-2H3
• InChIKey: VYNPAPNHAMWLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9547076
• LogD (pH = 7.4): 0.6157071
• Log P: 2.269547
• 摩尔折射率: 90.3495 cm^3
• 极化性: 35.20251 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 1.97
• LOG S: -2.12
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8