2-{2-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 706975
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CN(CCC2)C)CC1)CC(=O)N
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H27N5O2/c1-20-7-2-3-14(11-20)17(24)21-8-4-13(5-9-21)16-19-6-10-22(16)12-15(18)23/h6,10,13-14H,2-5,7-9,11-12H2,1H3,(H2,18,23)
• InChIKey: SODZYXWYVGMHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(1-methyl-3-piperidinyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.609359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.644927
• LogD (pH = 7.4): -2.463067
• Log P: -0.77138925
• 摩尔折射率: 91.8268 cm^3
• 极化性: 35.428463 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.26
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4