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

• ChemBase编号: 754886
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(C1CN(C2CCN(c3ncc(C#N)cc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c22-14-17-3-4-20(23-15-17)24-8-5-19(6-9-24)26-7-1-2-18(16-26)21(27)25-10-12-28-13-11-25/h3-4,15,18-19H,1-2,5-13,16H2
• InChIKey: XXRQFQRDFFYFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-[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): -2.3984845
• LogD (pH = 7.4): -1.1286927
• Log P: 0.99190426
• 摩尔折射率: 108.7339 cm^3
• 极化性: 41.27511 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: 1.65
• LOG S: -3.67
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3