1-[(3,4-dimethylphenyl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 337407
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc(c(cc3)C)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccc(c(c1)C)C)N1CCCCC1
• InChI: InChI=1S/C26H34N2O2/c1-20-10-11-22(18-21(20)2)19-27-16-12-23(13-17-27)30-25-9-5-4-8-24(25)26(29)28-14-6-3-7-15-28/h4-5,8-11,18,23H,3,6-7,12-17,19H2,1-2H3
• InChIKey: LKRADNSVBZYZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(3,4-dimethylbenzyl)-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): 1.8133715
• LogD (pH = 7.4): 3.5518572
• Log P: 4.742055
• 摩尔折射率: 123.6811 cm^3
• 极化性: 47.301205 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: 4.81
• LOG S: -5.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5