1-[(4-fluorophenyl)methyl]-4-[(4-methoxypyridin-2-yl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 785742
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: N1(C(CN(Cc2nccc(c2)OC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccnc(c1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O/c1-17(2)22-16-25(15-20-13-21(27-3)9-10-24-20)11-4-12-26(22)14-18-5-7-19(23)8-6-18/h5-10,13,17,22H,4,11-12,14-16H2,1-3H3
• InChIKey: SVTUKWAVMGNGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[(4-methoxypyridin-2-yl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[(4-methoxypyridin-2-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(4-methoxy-2-pyridinyl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24664176
• LogD (pH = 7.4): 2.0230813
• Log P: 3.6990955
• 摩尔折射率: 107.5437 cm^3
• 极化性: 41.924335 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 3.36
• LOG S: -3.77
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6