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

• ChemBase编号: 845205
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: n1cn(cc1)CC(NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: CC(Cn1cncc1)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O/c1-15(12-22-8-7-20-14-22)21-13-18(5-9-23-10-6-18)16-3-2-4-17(19)11-16/h2-4,7-8,11,14-15,21H,5-6,9-10,12-13H2,1H3
• InChIKey: SYGFBNXOOQMNNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5019394
• LogD (pH = 7.4): -0.5040982
• Log P: 2.206917
• 摩尔折射率: 89.0557 cm^3
• 极化性: 34.294018 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.24
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6