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

• ChemBase编号: 763856
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(C1CN(C2CCN(c3c(C#N)cccn3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c22-15-17-3-1-7-23-20(17)24-9-5-19(6-10-24)26-8-2-4-18(16-26)21(27)25-11-13-28-14-12-25/h1,3,7,18-19H,2,4-6,8-14,16H2
• InChIKey: KIIQDLSPYIMWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 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): -2.3824503
• LogD (pH = 7.4): -1.0638877
• Log P: 0.99190426
• 摩尔折射率: 108.7339 cm^3
• 极化性: 41.27703 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: 1.41
• LOG S: -3.46
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3