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

• ChemBase编号: 836347
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H28N4O2/c1-14-19-7-11-21(14)12-16-5-9-20(10-6-16)18(24)17-4-3-8-22(13-17)15(2)23/h7,11,16-17H,3-6,8-10,12-13H2,1-2H3
• InChIKey: ZESHVJIYECQCKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2274144
• LogD (pH = 7.4): -0.45904917
• Log P: -0.21475458
• 摩尔折射率: 92.734 cm^3
• 极化性: 35.584087 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.1
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3