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

• ChemBase编号: 834397
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H27N5O2/c1-14(23)22-6-3-4-15(12-22)17(24)21-10-8-20(9-11-21)13-16-18-5-7-19(16)2/h5,7,15H,3-4,6,8-13H2,1-2H3
• InChIKey: OUACITLZUXGJLI-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)ethan-1-one
• IUPAC传统名: 1-(3-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-[(1-acetyl-3-piperidinyl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• Log P: -0.96354336
• 摩尔折射率: 91.944 cm^3
• 极化性: 35.350403 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5664608
• LogD (pH = 7.4): -0.98446995

Provided by Chembridge

• Log P: -0.2
• LOG S: -2.77
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0