1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 726098
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N#CC1(CCN(Cc2cc(c(cc2)OCCN2CCCC2)OC)CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccc(c(c1)OC)OCCN1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-21(17-22)7-11-24(12-8-21)16-18-5-6-19(20(15-18)25-2)26-14-13-23-9-3-4-10-23/h5-6,15H,3-4,7-14,16H2,1-2H3
• InChIKey: INJNTNMMVFULOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-4-methylpiperidine-4-carbonitrile
• 别名: 1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.303942
• LogD (pH = 7.4): 1.093509
• Log P: 2.710816
• 摩尔折射率: 104.9494 cm^3
• 极化性: 40.740963 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: 2.3
• LOG S: -3.03
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 7