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

• ChemBase编号: 639672
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: N1(C(CN(c2ncc(C#N)cc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4/c1-16(2)20-15-26(21-9-6-18(12-23)13-24-21)11-3-10-25(20)14-17-4-7-19(22)8-5-17/h4-9,13,16,20H,3,10-11,14-15H2,1-2H3
• InChIKey: NMMJNXNSJJWUML-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-3-carbonitrile
• IUPAC传统名: 6-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}pyridine-3-carbonitrile
• 别名: 6-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2543619
• LogD (pH = 7.4): 2.8982656
• Log P: 4.3924956
• 摩尔折射率: 103.5237 cm^3
• 极化性: 39.012505 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: 4.3
• LOG S: -4.7
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4