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

• ChemBase编号: 552795
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H28N6O2/c1-20-6-4-19-16(20)13-21-7-9-23(10-8-21)17(25)14-3-2-5-22(11-14)12-15(18)24/h4,6,14H,2-3,5,7-13H2,1H3,(H2,18,24)
• InChIKey: RSRPVZJXSWTOHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.128591
• LogD (pH = 7.4): -1.9030877
• Log P: -1.519397
• 摩尔折射率: 95.5796 cm^3
• 极化性: 36.879635 Å^3
• 极化表面积: 87.7 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.41
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5