1-[(2-methylphenyl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 423049
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C(=O)(c1c(OC2CCN(Cc3c(C)cccc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccc1C)N1CCCCC1
• InChI: InChI=1S/C25H32N2O2/c1-20-9-3-4-10-21(20)19-26-17-13-22(14-18-26)29-24-12-6-5-11-23(24)25(28)27-15-7-2-8-16-27/h3-6,9-12,22H,2,7-8,13-19H2,1H3
• InChIKey: KTJAISHVETYIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2-methylbenzyl)-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): 1.1644526
• LogD (pH = 7.4): 2.8519502
• Log P: 4.228634
• 摩尔折射率: 118.6399 cm^3
• 极化性: 45.535732 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5