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

• ChemBase编号: 352178
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(ncc3)OC)CC2)CCC1)N1CCCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H32N4O3/c1-29-20-15-17(6-9-23-20)21(27)25-13-7-19(8-14-25)26-12-4-5-18(16-26)22(28)24-10-2-3-11-24/h6,9,15,18-19H,2-5,7-8,10-14,16H2,1H3
• InChIKey: QYERQANQILYBCE-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]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methoxy-4-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine
• 别名: 1'-(2-methoxyisonicotinoyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5783606
• LogD (pH = 7.4): -1.2519549
• Log P: 0.7923833
• 摩尔折射率: 112.3852 cm^3
• 极化性: 42.972458 Å^3
• 极化表面积: 65.98 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: 1.5
• LOG S: -3.4
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4