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

• ChemBase编号: 666784
• 分子式: C16H20F3N5
• 平均质量: 339.3587096
• 单一同位素质量: 339.16708033
• SMILES: n1n(cc(n1)CNC)C1CCN(Cc2c(c(ccc2F)F)F)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C16H20F3N5/c1-20-8-11-9-24(22-21-11)12-4-6-23(7-5-12)10-13-14(17)2-3-15(18)16(13)19/h2-3,9,12,20H,4-8,10H2,1H3
• InChIKey: ICOMTOXNQGGGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-{1-[1-(2,3,6-trifluorobenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6830157
• LogD (pH = 7.4): 1.0518996
• Log P: 1.8394358
• 摩尔折射率: 96.7571 cm^3
• 极化性: 31.938192 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.56
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5