4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 597648
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2nc(c[nH]2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1OC1CCN(CC1)Cc1[nH]cc(n1)C)Cl)N1CCCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-16-14-24-21(25-16)15-26-11-7-18(8-12-26)29-20-13-17(23)5-6-19(20)22(28)27-9-3-2-4-10-27/h5-6,13-14,18H,2-4,7-12,15H2,1H3,(H,24,25)
• InChIKey: XMEHTYKUJZMFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1999391
• LogD (pH = 7.4): 2.3236227
• Log P: 2.4053237
• 摩尔折射率: 115.2768 cm^3
• 极化性: 44.22066 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: 2.72
• LOG S: -4.92
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5