4-(5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 543564
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(C#CC(O)(C)C)cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-22(2,27)10-7-18-5-6-19(28-18)21(26)24-12-8-17(9-13-24)20-23-11-14-25(20)15-16-3-4-16/h5-6,11,14,16-17,27H,3-4,8-9,12-13,15H2,1-2H3
• InChIKey: DKCPPTLFVMRRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}furan-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-[5-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2-furyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2533301
• LogD (pH = 7.4): 1.9031644
• Log P: 1.9336822
• 摩尔折射率: 104.7334 cm^3
• 极化性: 40.220867 Å^3
• 极化表面积: 71.5 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: 2.25
• LOG S: -3.9
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6