2-({4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 684365
• 分子式: C23H32FN3O
• 平均质量: 385.5180832
• 单一同位素质量: 385.25294088
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C23H32FN3O/c1-16(2)22-15-26(14-21-18(4)23(28)17(3)12-25-21)10-5-11-27(22)13-19-6-8-20(24)9-7-19/h6-9,12,16,22H,5,10-11,13-15H2,1-4H3,(H,25,28)
• InChIKey: ZVHWJIHGYVCXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-({4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8143409
• LogD (pH = 7.4): 2.5429883
• Log P: 4.0070868
• 摩尔折射率: 114.5791 cm^3
• 极化性: 43.6043 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.14
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5