1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 453464
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c[nH]c1C)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nc([nH]c1)C)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-22-14-18(23-16)15-24-12-8-20(9-13-24)27-19-6-4-17(5-7-19)21(26)25-10-2-3-11-25/h4-7,14,20H,2-3,8-13,15H2,1H3,(H,22,23)
• InChIKey: BMVYJRFXNCZROG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33597732
• LogD (pH = 7.4): 1.0804551
• Log P: 1.3567103
• 摩尔折射率: 105.871 cm^3
• 极化性: 40.489956 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.0
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5