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

• ChemBase编号: 697207
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(CC1)C1CCOCC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)C1CCOCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H31ClN2O3/c23-17-4-5-20(22(26)25-10-2-1-3-11-25)21(16-17)28-19-6-12-24(13-7-19)18-8-14-27-15-9-18/h4-5,16,18-19H,1-3,6-15H2
• InChIKey: GIDVYBAHGOXBJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74227375
• LogD (pH = 7.4): 0.7329804
• Log P: 2.55597
• 摩尔折射率: 112.2664 cm^3
• 极化性: 43.378357 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4