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

• ChemBase编号: 394045
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC(C#N)(CC1)C)OC
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C20H29N3O/c1-20(16-21)7-11-23(12-8-20)14-17-5-6-19(24-2)18(13-17)15-22-9-3-4-10-22/h5-6,13H,3-4,7-12,14-15H2,1-2H3
• InChIKey: BLRKLLPVSRBFMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1360552
• LogD (pH = 7.4): 1.1951841
• Log P: 2.7912393
• 摩尔折射率: 99.0098 cm^3
• 极化性: 38.228725 Å^3
• 极化表面积: 39.5 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.56
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 5