4-{1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 550806
• 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)c3nc(ccc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H32N4O3/c1-17-4-2-6-20(23-17)22(28)24-10-7-19(8-11-24)26-9-3-5-18(16-26)21(27)25-12-14-29-15-13-25/h2,4,6,18-19H,3,5,7-16H2,1H3
• InChIKey: QAORFJRYRKBPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-[(6-methylpyridin-2-yl)carbonyl]-3-(morpholin-4-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): -3.116592
• LogD (pH = 7.4): -1.775291
• Log P: 0.24851961
• 摩尔折射率: 111.3615 cm^3
• 极化性: 42.914524 Å^3
• 极化表面积: 65.98 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: 0.6
• LOG S: -2.63
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3