5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 561995
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C1CCC(CN1CCCc1ccccc1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C24H33N5O2/c1-26-13-11-25-22(26)19-27-14-16-28(17-15-27)24(31)21-9-10-23(30)29(18-21)12-5-8-20-6-3-2-4-7-20/h2-4,6-7,11,13,21H,5,8-10,12,14-19H2,1H3
• InChIKey: KAALOFRBZNRQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7124476
• LogD (pH = 7.4): 1.2944385
• Log P: 1.3153651
• 摩尔折射率: 121.2669 cm^3
• 极化性: 46.763947 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.79
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7