N-{3-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethoxy]phenyl}propanamide

• ChemBase编号: 828969
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C20H29N3O4/c1-4-6-10-17-20(26)22(3)11-12-23(17)19(25)14-27-16-9-7-8-15(13-16)21-18(24)5-2/h7-9,13,17H,4-6,10-12,14H2,1-3H3,(H,21,24)
• InChIKey: SLYWHDDGIWEAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethoxy]phenyl}propanamide
• IUPAC传统名: N-{3-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethoxy]phenyl}propanamide
• 别名: N-{3-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.791088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7995055
• LogD (pH = 7.4): 1.7995052
• Log P: 1.7995055
• 摩尔折射率: 103.6624 cm^3
• 极化性: 39.6954 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8