1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 608037
• 分子式: C17H27ClN2O3
• 平均质量: 342.86088
• 单一同位素质量: 342.17102041
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: COc1c(CN2CCCC(C2)(O)CN(C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C17H27ClN2O3/c1-19(2)11-17(21)6-5-7-20(12-17)10-13-8-14(18)9-15(22-3)16(13)23-4/h8-9,21H,5-7,10-12H2,1-4H3
• InChIKey: BMOCEYDAMNENQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-(5-chloro-2,3-dimethoxybenzyl)-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9115548
• LogD (pH = 7.4): -0.08263669
• Log P: 1.9212205
• 摩尔折射率: 93.7441 cm^3
• 极化性: 36.74896 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.49
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6