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

• ChemBase编号: 426550
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1nc(cn1CC1(c2cc(F)ccc2)CCOCC1)C1CNCCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)Cn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C19H25FN4O/c20-17-5-1-4-16(11-17)19(6-9-25-10-7-19)14-24-13-18(22-23-24)15-3-2-8-21-12-15/h1,4-5,11,13,15,21H,2-3,6-10,12,14H2
• InChIKey: AIVQYEWGYQEMKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70352614
• LogD (pH = 7.4): 0.28144598
• Log P: 2.487379
• 摩尔折射率: 106.1905 cm^3
• 极化性: 36.302387 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.56
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4