4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 499328
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(CN(C(=O)N2CCCCC2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H30FN3O2/c1-16(2)19-15-24(21(27)23-11-4-3-5-12-23)13-10-20(26)25(19)14-17-6-8-18(22)9-7-17/h6-9,16,19H,3-5,10-15H2,1-2H3
• InChIKey: QOLHFUGSQWKXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(piperidine-1-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(piperidin-1-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7363617
• LogD (pH = 7.4): 2.7363625
• Log P: 2.7363625
• 摩尔折射率: 103.5454 cm^3
• 极化性: 39.71753 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3