1-[(4-fluorophenyl)methyl]-4-(2-methoxypyridine-4-carbonyl)-1,4-diazepane

• ChemBase编号: 375242
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O2/c1-25-18-13-16(7-8-21-18)19(24)23-10-2-9-22(11-12-23)14-15-3-5-17(20)6-4-15/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: FDKVYDBWXFHHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(2-methoxypyridine-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(2-methoxypyridine-4-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-(2-methoxyisonicotinoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6329166
• LogD (pH = 7.4): 2.078934
• Log P: 2.2646065
• 摩尔折射率: 95.2941 cm^3
• 极化性: 35.891487 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4