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

• ChemBase编号: 417942
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: C(=O)(c1c(OC2CCN(C3Cc4c(C3)cccc4)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C1Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C26H32N2O2/c29-26(28-14-6-1-7-15-28)24-10-4-5-11-25(24)30-23-12-16-27(17-13-23)22-18-20-8-2-3-9-21(20)19-22/h2-5,8-11,22-23H,1,6-7,12-19H2
• InChIKey: CLCWLHWLKHOIIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8616549
• LogD (pH = 7.4): 2.412797
• Log P: 4.103529
• 摩尔折射率: 121.3335 cm^3
• 极化性: 46.567863 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: 3.8
• LOG S: -5.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4