{1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methanamine

• ChemBase编号: 707590
• 分子式: C16H25ClN2O2
• 平均质量: 312.8349
• 单一同位素质量: 312.16045573
• SMILES: c1(c(cc(c(c1)OCC)OC)Cl)CN1CC(CN)CCC1
• Canonical SMILES: CCOc1cc(CN2CCCC(C2)CN)c(cc1OC)Cl
• InChI: InChI=1S/C16H25ClN2O2/c1-3-21-16-7-13(14(17)8-15(16)20-2)11-19-6-4-5-12(9-18)10-19/h7-8,12H,3-6,9-11,18H2,1-2H3
• InChIKey: BNQMDAAFGOACCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methanamine
• IUPAC传统名: {1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}methanamine
• 别名: 1-[1-(2-chloro-5-ethoxy-4-methoxybenzyl)piperidin-3-yl]methanamine

理论计算性质

Provided by Chembridge

• Log P: 2.78
• LOG S: -2.85
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 87.1815 cm^3
• 极化性: 34.281696 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0432055
• LogD (pH = 7.4): -0.40973443
• Log P: 2.273488