1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)piperidine-3-carbonitrile

• ChemBase编号: 541483
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(c(OC)ccc1)OCCN(C)C)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cccc(c1OCCN(C)C)OC
• InChI: InChI=1S/C18H27N3O2/c1-20(2)10-11-23-18-16(7-4-8-17(18)22-3)14-21-9-5-6-15(12-19)13-21/h4,7-8,15H,5-6,9-11,13-14H2,1-3H3
• InChIKey: HLSAJGNFAVSBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)piperidine-3-carbonitrile
• IUPAC传统名: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)piperidine-3-carbonitrile
• 别名: 1-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6368724
• LogD (pH = 7.4): 0.580478
• Log P: 1.9049115
• 摩尔折射率: 92.7534 cm^3
• 极化性: 35.94331 Å^3
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.86
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 7