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

• ChemBase编号: 390851
• 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(Cc2cn(nc2)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1cnn(c1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-25-15-17(14-24-25)16-26-11-7-19(8-12-26)29-21-13-18(23)5-6-20(21)22(28)27-9-3-2-4-10-27/h5-6,13-15,19H,2-4,7-12,16H2,1H3
• InChIKey: DGORRMKRDRFXAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5825214
• LogD (pH = 7.4): 2.2828043
• Log P: 2.747117
• 摩尔折射率: 127.3069 cm^3
• 极化性: 44.20841 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.74
• LOG S: -4.36
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5