N-{5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2-methylphenyl}oxolane-2-carboxamide

• ChemBase编号: 754475
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)c2cc(NC(=O)C3OCCC3)c(cc2)C)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(ccc1C)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C22H28N4O3/c1-16-6-7-18(12-19(16)24-21(27)20-5-3-11-29-20)22(28)26-9-2-4-17(14-26)13-25-10-8-23-15-25/h6-8,10,12,15,17,20H,2-5,9,11,13-14H2,1H3,(H,24,27)
• InChIKey: FHFUDHFEPARDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2-methylphenyl}oxolane-2-carboxamide
• IUPAC传统名: N-{5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-2-methylphenyl}oxolane-2-carboxamide
• 别名: N-(5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-methylphenyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.69296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3506588
• LogD (pH = 7.4): 1.814868
• Log P: 1.8832482
• 摩尔折射率: 112.6654 cm^3
• 极化性: 42.037754 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5