4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-cyclopropanecarbonylpiperidine

• ChemBase编号: 570169
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)C(=O)C1CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H27ClN2O3/c22-16-6-7-18(21(26)23-10-2-1-3-11-23)19(14-16)27-17-8-12-24(13-9-17)20(25)15-4-5-15/h6-7,14-15,17H,1-5,8-13H2
• InChIKey: JTBUFOGQYMFOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-cyclopropanecarbonylpiperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-cyclopropanecarbonylpiperidine
• 别名: 4-[5-chloro-2-(piperidin-1-ylcarbonyl)phenoxy]-1-(cyclopropylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.601474
• LogD (pH = 7.4): 2.6014745
• Log P: 2.6014745
• 摩尔折射率: 105.4613 cm^3
• 极化性: 40.545986 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4