N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 598298
• 分子式: C27H44N4O3
• 平均质量: 472.66326
• 单一同位素质量: 472.34134129
• SMILES: N1(CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1)C1CCN(CC1)C(C)C
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C1CCN(CC1)C(C)C)CC
• InChI: InChI=1S/C27H44N4O3/c1-5-28(6-2)27(33)21-34-25-18-30(15-12-23-10-8-7-9-11-23)26(32)20-31(19-25)24-13-16-29(17-14-24)22(3)4/h7-11,22,24-25H,5-6,12-21H2,1-4H3
• InChIKey: YWAWMWSZAGGNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[4-(1-isopropylpiperidin-4-yl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[4-(1-isopropyl-4-piperidinyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9595509
• LogD (pH = 7.4): -0.44788155
• Log P: 1.7951611
• 摩尔折射率: 137.6165 cm^3
• 极化性: 53.70658 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -0.84
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7