1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 538092
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: C1(c2cc(F)ccc2)(CN2CCN(Cc3cnccc3)CCC2)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOC1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28FN3O/c23-21-6-1-5-20(14-21)22(7-13-27-18-22)17-26-10-3-9-25(11-12-26)16-19-4-2-8-24-15-19/h1-2,4-6,8,14-15H,3,7,9-13,16-18H2
• InChIKey: STJOARRSGUQUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8596014
• LogD (pH = 7.4): 0.834307
• Log P: 2.391682
• 摩尔折射率: 106.6073 cm^3
• 极化性: 41.13365 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.98
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5