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

• ChemBase编号: 618724
• 分子式: C18H26ClN5O
• 平均质量: 363.88494
• 单一同位素质量: 363.18258816
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H26ClN5O/c1-3-4-7-15-21-14(17(19)22-15)12-24-9-5-6-13(11-24)16(25)18-20-8-10-23(18)2/h8,10,13H,3-7,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: BZLIYYVHGLUMMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.634969
• LogD (pH = 7.4): 2.3510413
• Log P: 2.3754458
• 摩尔折射率: 99.4825 cm^3
• 极化性: 38.268402 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.69
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7