3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 559256
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(C2CN(C(=O)NCc3c(C)cccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)NCc1ccccc1C)C
• InChI: InChI=1S/C22H33N5O/c1-18-8-4-5-9-19(18)16-24-22(28)27-13-6-10-20(17-27)21-23-11-15-26(21)14-7-12-25(2)3/h4-5,8-9,11,15,20H,6-7,10,12-14,16-17H2,1-3H3,(H,24,28)
• InChIKey: SWUKGIUMPPTHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-N-(2-methylbenzyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.207158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.805696
• LogD (pH = 7.4): 0.0077254213
• Log P: 2.2775736
• 摩尔折射率: 114.3054 cm^3
• 极化性: 43.65946 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.94
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7