1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(dimethylamino)methyl]piperidin-4-ol

• ChemBase编号: 462966
• 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)OCC)OC)Cl)CN1CCC(CC1)(CN(C)C)O
• Canonical SMILES: CCOc1cc(CN2CCC(CC2)(O)CN(C)C)c(cc1OC)Cl
• InChI: InChI=1S/C18H29ClN2O3/c1-5-24-17-10-14(15(19)11-16(17)23-4)12-21-8-6-18(22,7-9-21)13-20(2)3/h10-11,22H,5-9,12-13H2,1-4H3
• InChIKey: XDHCWMHKMAFBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(dimethylamino)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(dimethylamino)methyl]piperidin-4-ol
• 别名: 1-(2-chloro-5-ethoxy-4-methoxybenzyl)-4-[(dimethylamino)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.331298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.28022
• LogD (pH = 7.4): -0.45589554
• Log P: 1.8206255
• 摩尔折射率: 98.7135 cm^3
• 极化性: 38.590935 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: 2.23
• LOG S: -2.7
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7