1-(1H-imidazol-2-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 823994
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ncc[nH]1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O3/c1-27-17-4-5-18(21(26)25-10-2-3-11-25)19(14-17)28-16-6-12-24(13-7-16)15-20-22-8-9-23-20/h4-5,8-9,14,16H,2-3,6-7,10-13,15H2,1H3,(H,22,23)
• InChIKey: KJPMKAHGZRXNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 12.618488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.022537183
• LogD (pH = 7.4): 0.9882894
• Log P: 1.0676688
• 摩尔折射率: 107.7427 cm^3
• 极化性: 41.256012 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.23
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5