[(1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 455966
• 分子式: C17H23F2N5O
• 平均质量: 351.3942264
• 单一同位素质量: 351.18706682
• SMILES: n1n(cc(n1)CNC)C1CCN(Cc2c(c(ccc2OC)F)F)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C17H23F2N5O/c1-20-9-12-10-24(22-21-12)13-5-7-23(8-6-13)11-14-16(25-2)4-3-15(18)17(14)19/h3-4,10,13,20H,5-9,11H2,1-2H3
• InChIKey: MGKFNZMWTOHICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: ({1-[1-(2,3-difluoro-6-methoxybenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2853088
• LogD (pH = 7.4): 0.6992554
• Log P: 1.5390626
• 摩尔折射率: 103.0039 cm^3
• 极化性: 34.72986 Å^3
• 极化表面积: 55.21 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: 1.01
• LOG S: -1.61
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6