1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 667626
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)C2CN(Cc3c(nc[nH]3)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H21N5O/c1-11-13(18-10-17-11)9-20-6-3-4-12(8-20)14(21)15-16-5-7-19(15)2/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H,17,18)
• InChIKey: CWYZIVIAKIQDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.047805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6116781
• LogD (pH = 7.4): 0.036732145
• Log P: 0.31355193
• 摩尔折射率: 81.3982 cm^3
• 极化性: 30.833506 Å^3
• 极化表面积: 66.81 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: 1
• Log P: -0.13
• LOG S: -1.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4