{1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-ethylpiperidin-3-yl}methanol

• ChemBase编号: 527348
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: c1(c(OC)cccc1OC)OCCN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)CCOc1c(OC)cccc1OC
• InChI: InChI=1S/C18H29NO4/c1-4-18(14-20)9-6-10-19(13-18)11-12-23-17-15(21-2)7-5-8-16(17)22-3/h5,7-8,20H,4,6,9-14H2,1-3H3
• InChIKey: WLXNAXKWDYQZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-ethylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-ethylpiperidin-3-yl}methanol
• 别名: {1-[2-(2,6-dimethoxyphenoxy)ethyl]-3-ethylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3478538
• LogD (pH = 7.4): 1.426212
• Log P: 2.2760139
• 摩尔折射率: 90.8541 cm^3
• 极化性: 35.876396 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.7
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8