(1-{1-[(2,3-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)dimethylamine

• ChemBase编号: 763038
• 分子式: C17H26F2N2O
• 平均质量: 312.3979464
• 单一同位素质量: 312.2013199
• SMILES: c1(c(c(CN2CCC(C(N(C)C)C)CC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C17H26F2N2O/c1-12(20(2)3)13-7-9-21(10-8-13)11-14-5-6-15(22-4)17(19)16(14)18/h5-6,12-13H,7-11H2,1-4H3
• InChIKey: NGYAWJRYPGRZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2,3-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)dimethylamine
• IUPAC传统名: (1-{1-[(2,3-difluoro-4-methoxyphenyl)methyl]piperidin-4-yl}ethyl)dimethylamine
• 别名: 1-[1-(2,3-difluoro-4-methoxybenzyl)-4-piperidinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4466546
• LogD (pH = 7.4): -0.14679377
• Log P: 2.946357
• 摩尔折射率: 86.1846 cm^3
• 极化性: 32.901127 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.73
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5