6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 842034
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: N1(C(CN(c2nc(C#N)ccc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4/c1-16(2)20-15-26(21-6-3-5-19(13-23)24-21)12-4-11-25(20)14-17-7-9-18(22)10-8-17/h3,5-10,16,20H,4,11-12,14-15H2,1-2H3
• InChIKey: BFMVJFKKEPBNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}pyridine-2-carbonitrile
• 别名: 6-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6205608
• LogD (pH = 7.4): 3.250218
• Log P: 4.778346
• 摩尔折射率: 103.1517 cm^3
• 极化性: 39.018547 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.35
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4