6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 859517
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ncc(cc3)O)CC2)CCC1)N1CCOCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H30N4O4/c26-18-3-4-19(22-14-18)21(28)23-8-5-17(6-9-23)25-7-1-2-16(15-25)20(27)24-10-12-29-13-11-24/h3-4,14,16-17,26H,1-2,5-13,15H2
• InChIKey: GNMFXRQCEOOANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 6-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 6-{[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.785831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.163109
• LogD (pH = 7.4): -1.5618984
• Log P: -1.1519579
• 摩尔折射率: 108.7509 cm^3
• 极化性: 41.78486 Å^3
• 极化表面积: 86.21 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.5
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 3