{[4-(3-fluorophenyl)oxan-4-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 719860
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1cnn(c1)CC(NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: CC(Cn1cncn1)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C17H23FN4O/c1-14(10-22-13-19-12-21-22)20-11-17(5-7-23-8-6-17)15-3-2-4-16(18)9-15/h2-4,9,12-14,20H,5-8,10-11H2,1H3
• InChIKey: JGYAFCRKYUATQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-fluorophenyl)oxan-4-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[4-(3-fluorophenyl)oxan-4-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3754371
• LogD (pH = 7.4): -0.6632894
• Log P: 1.8430514
• 摩尔折射率: 99.2817 cm^3
• 极化性: 33.422203 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.69
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6