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

• ChemBase编号: 459058
• 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)N)CCC1)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H27N5O2/c1-13-19-6-10-21(13)11-14-4-8-20(9-5-14)16(23)15-3-2-7-22(12-15)17(18)24/h6,10,14-15H,2-5,7-9,11-12H2,1H3,(H2,18,24)
• InChIKey: KWEKEXDQFWKLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}piperidine-1-carboxamide
• 别名: 3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.875799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5609598
• LogD (pH = 7.4): -0.7925947
• Log P: -0.5483001
• 摩尔折射率: 91.4107 cm^3
• 极化性: 34.897377 Å^3
• 极化表面积: 84.46 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: 1
• Log P: -1.05
• LOG S: -2.04
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3