{1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-yl}methanol

• ChemBase编号: 652912
• 分子式: C18H29ClN2O3
• 平均质量: 356.88746
• 单一同位素质量: 356.18667048
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN1CC(CN(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(Cl)c(cc1OC)OC)CN(C)C
• InChI: InChI=1S/C18H29ClN2O3/c1-20(2)11-18(13-22)6-5-7-21(12-18)10-14-8-15(19)17(24-4)9-16(14)23-3/h8-9,22H,5-7,10-13H2,1-4H3
• InChIKey: VGLZYTYYWNGSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-yl}methanol
• 别名: {1-(5-chloro-2,4-dimethoxybenzyl)-3-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.0323715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7493882
• LogD (pH = 7.4): 0.14992918
• Log P: 1.9438888
• 摩尔折射率: 98.6198 cm^3
• 极化性: 38.603416 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.33
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7