2-methyl-4-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 779491
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)C2CN(C(=O)c3cc(CCC(O)(C)C)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C22H29N3O3/c1-22(2,28)10-9-16-6-4-7-17(14-16)21(27)25-12-5-8-18(15-25)19(26)20-23-11-13-24(20)3/h4,6-7,11,13-14,18,28H,5,8-10,12,15H2,1-3H3
• InChIKey: FKKPWSNELIFPJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.210243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3840868
• LogD (pH = 7.4): 2.4000697
• Log P: 2.400278
• 摩尔折射率: 109.5324 cm^3
• 极化性: 41.46852 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.65
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6