2,2-dimethyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}morpholine

• ChemBase编号: 578311
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CC(OCC2)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOC(C1)(C)C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-21(2)16-25(11-14-28-21)19-4-3-17(15-22-19)20(26)24-7-5-18(6-8-24)23-9-12-27-13-10-23/h3-4,15,18H,5-14,16H2,1-2H3
• InChIKey: YIYCNVCCZWSCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• IUPAC传统名: 2,2-dimethyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• 别名: 2,2-dimethyl-4-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9226965
• LogD (pH = 7.4): 0.7405028
• Log P: 1.0430241
• 摩尔折射率: 110.1721 cm^3
• 极化性: 41.76484 Å^3
• 极化表面积: 58.14 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: 0.27
• LOG S: -3.57
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 3