6-methyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 724476
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H31N5O2/c1-17-4-5-18(15-23)21(24-17)25-9-6-20(7-10-25)27-8-2-3-19(16-27)22(28)26-11-13-29-14-12-26/h4-5,19-20H,2-3,6-14,16H2,1H3
• InChIKey: AOPJROJQDQXQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-[3-(morpholin-4-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): -2.257439
• LogD (pH = 7.4): -0.94759953
• Log P: 1.1232744
• 摩尔折射率: 113.3254 cm^3
• 极化性: 43.039955 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.96
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3