2-(5-fluoro-2-methylphenyl)-1-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 835389
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)Cc2c(ccc(c2)F)C)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C18H24FN5O/c1-13-3-4-15(19)9-14(13)10-18(25)23-7-5-17(6-8-23)24-12-16(11-20-2)21-22-24/h3-4,9,12,17,20H,5-8,10-11H2,1-2H3
• InChIKey: HOVDKVOPQRNICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-1-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-1-(4-{4-[(methylamino)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)ethanone
• 别名: 1-(1-{1-[(5-fluoro-2-methylphenyl)acetyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0643038
• LogD (pH = 7.4): 0.6699035
• Log P: 1.4042144
• 摩尔折射率: 105.746 cm^3
• 极化性: 35.872272 Å^3
• 极化表面积: 63.05 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: 1.83
• LOG S: -3.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5