5-(3-fluorophenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 438985
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n1c(nncc1c1cc(F)ccc1)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNc1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C18H24FN5O/c1-25-10-9-24-7-5-14(6-8-24)12-20-18-22-17(13-21-23-18)15-3-2-4-16(19)11-15/h2-4,11,13-14H,5-10,12H2,1H3,(H,20,22,23)
• InChIKey: PZBITKYTNATHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-fluorophenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(3-fluorophenyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.797902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3862355
• LogD (pH = 7.4): 0.18461314
• Log P: 1.8377386
• 摩尔折射率: 99.0186 cm^3
• 极化性: 37.464535 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.41
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6