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

• ChemBase编号: 722826
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(C1CN(C(=O)CC)CCC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H29N5O2/c1-3-17(24)23-7-4-5-15(13-23)18(25)22-11-9-21(10-12-22)14-16-19-6-8-20(16)2/h6,8,15H,3-5,7,9-14H2,1-2H3
• InChIKey: HHPWRZDXIOGYIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8659251
• LogD (pH = 7.4): -0.2839341
• Log P: -0.26300752
• 摩尔折射率: 96.5709 cm^3
• 极化性: 37.186764 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.33
• LOG S: -3.33
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4