1-(2-methoxyethyl)-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 851320
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(C1CN(C(=O)CC1)CCOC)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H31N3O3/c1-17-6-3-4-7-19(17)22-10-5-11-23(13-12-22)21(26)18-8-9-20(25)24(16-18)14-15-27-2/h3-4,6-7,18H,5,8-16H2,1-2H3
• InChIKey: IVCGZFSJJJHMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-(2-methoxyethyl)-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.245413
• LogD (pH = 7.4): 1.3704898
• Log P: 1.3723423
• 摩尔折射率: 106.9558 cm^3
• 极化性: 40.672955 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4