1-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 679262
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(C1CN(C(=O)CC1)C)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22-17-19(10-11-20(22)25)21(26)24-14-6-13-23(15-16-24)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: AJZOVKHNAJXQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-methyl-5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-methyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4140195
• LogD (pH = 7.4): 0.33484063
• Log P: 1.4724792
• 摩尔折射率: 104.3412 cm^3
• 极化性: 40.36114 Å^3
• 极化表面积: 43.86 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: 2.13
• LOG S: -3.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5