2-methoxy-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 865435
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-29-21-19(15-23)20(6-9-24-21)25-13-7-18(8-14-25)27-12-4-5-17(16-27)22(28)26-10-2-3-11-26/h6,9,17-18H,2-5,7-8,10-14,16H2,1H3
• InChIKey: ZSPDNTGVWIKUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9366779
• LogD (pH = 7.4): -0.6773871
• Log P: 1.4585309
• 摩尔折射率: 113.6636 cm^3
• 极化性: 43.1019 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.68
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4