2-[3-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 697769
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C14H26N4O2/c1-16-5-3-7-18(9-8-16)14(20)12-4-2-6-17(10-12)11-13(15)19/h12H,2-11H2,1H3,(H2,15,19)
• InChIKey: OFHTVXNDHKTAEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.111774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.780475
• LogD (pH = 7.4): -2.3801334
• Log P: -1.3622829
• 摩尔折射率: 78.6539 cm^3
• 极化性: 30.540367 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.36
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3