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

• ChemBase编号: 738364
• 分子式: C18H23FN6
• 平均质量: 342.4138232
• 单一同位素质量: 342.19682299
• SMILES: n1n(cc(n1)CNC)C1CCN(Cc2c3c([nH]c2)cc(cc3)F)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)Cc1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C18H23FN6/c1-20-10-15-12-25(23-22-15)16-4-6-24(7-5-16)11-13-9-21-18-8-14(19)2-3-17(13)18/h2-3,8-9,12,16,20-21H,4-7,10-11H2,1H3
• InChIKey: HNHJSBINVIQAMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.559643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8910658
• LogD (pH = 7.4): -0.49729142
• Log P: 1.6527939
• 摩尔折射率: 107.4108 cm^3
• 极化性: 37.67347 Å^3
• 极化表面积: 61.77 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: 2
• Log P: 0.98
• LOG S: -1.53
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5