N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 642192
• 分子式: C32H44N4O5
• 平均质量: 564.71556
• 单一同位素质量: 564.33117053
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1ccc(cc1)CN1CCCCC1)CC
• InChI: InChI=1S/C32H44N4O5/c1-4-34(5-2)31(38)24-41-29-21-35(20-26-11-15-28(40-3)16-12-26)30(37)23-36(22-29)32(39)27-13-9-25(10-14-27)19-33-17-7-6-8-18-33/h9-16,29H,4-8,17-24H2,1-3H3
• InChIKey: BSURIHACICKZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-({1-(4-methoxybenzyl)-2-oxo-4-[4-(1-piperidinylmethyl)benzoyl]-1,4-diazepan-6-yl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 18.37251
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.74964666
• LogD (pH = 7.4): 0.86956173
• Log P: 2.421471
• 摩尔折射率: 160.3326 cm^3
• 极化性: 61.597263 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -1.36
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 8