2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 404525
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(C(CN(CC(=O)N2CCCCC2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C22H34FN3O/c1-18(2)21-16-24(17-22(27)25-12-4-3-5-13-25)11-6-14-26(21)15-19-7-9-20(23)10-8-19/h7-10,18,21H,3-6,11-17H2,1-2H3
• InChIKey: YCGQAEJPSYCTSN-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}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[2-oxo-2-(1-piperidinyl)ethyl]-1,4-diazepane

理论计算性质

JChem

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.047943663
• LogD (pH = 7.4): 1.652428
• Log P: 3.237253
• 摩尔折射率: 108.9892 cm^3
• 极化性: 42.24306 Å^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.29