4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(2,3-dihydro-1H-inden-2-yl)piperidine

• ChemBase编号: 415522
• 分子式: C26H31ClN2O2
• 平均质量: 438.98954
• 单一同位素质量: 438.20740592
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(cc1OC1CCN(CC1)C1Cc2c(C1)cccc2)Cl)N1CCCCC1
• InChI: InChI=1S/C26H31ClN2O2/c27-21-8-9-24(26(30)29-12-4-1-5-13-29)25(18-21)31-23-10-14-28(15-11-23)22-16-19-6-2-3-7-20(19)17-22/h2-3,6-9,18,22-23H,1,4-5,10-17H2
• InChIKey: URDCXPYKJSDWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(2,3-dihydro-1H-inden-2-yl)piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(2,3-dihydro-1H-inden-2-yl)piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(2,3-dihydro-1H-inden-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4889013
• LogD (pH = 7.4): 3.0650651
• Log P: 4.707574
• 摩尔折射率: 126.1383 cm^3
• 极化性: 48.42533 Å^3
• 极化表面积: 32.78 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: 4.55
• LOG S: -6.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4