[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl){[1-(propan-2-yl)piperidin-3-yl]methyl}amine

• ChemBase编号: 739277
• 分子式: C19H31FN2O2
• 平均质量: 338.4600432
• 单一同位素质量: 338.23695646
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(CC1CN(C(C)C)CCC1)C
• Canonical SMILES: COc1cc(CN(CC2CCCN(C2)C(C)C)C)c(cc1OC)F
• InChI: InChI=1S/C19H31FN2O2/c1-14(2)22-8-6-7-15(12-22)11-21(3)13-16-9-18(23-4)19(24-5)10-17(16)20/h9-10,14-15H,6-8,11-13H2,1-5H3
• InChIKey: OAVNGFOSMVGMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl){[1-(propan-2-yl)piperidin-3-yl]methyl}amine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl][(1-isopropylpiperidin-3-yl)methyl]methylamine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)[(1-isopropyl-3-piperidinyl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5515435
• LogD (pH = 7.4): 0.3541542
• Log P: 3.0443485
• 摩尔折射率: 97.0812 cm^3
• 极化性: 37.59167 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.73
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7