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

• ChemBase编号: 473522
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n1n(cc(n1)CN1CCOCC1)C1CCN(CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)n1nnc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H26FN5O/c20-17-3-1-16(2-4-17)13-23-7-5-19(6-8-23)25-15-18(21-22-25)14-24-9-11-26-12-10-24/h1-4,15,19H,5-14H2
• InChIKey: GPLBZBMHBWRDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]morpholine
• 别名: 4-({1-[1-(4-fluorobenzyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87526816
• LogD (pH = 7.4): 0.9940678
• Log P: 1.7185794
• 摩尔折射率: 110.6935 cm^3
• 极化性: 37.97937 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.84
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5