3-methyl-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-ol

• ChemBase编号: 511630
• 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(O)(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC(C1)(C)O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-21(27)7-2-8-25(16-21)19-4-3-17(15-22-19)20(26)24-9-5-18(6-10-24)23-11-13-28-14-12-23/h3-4,15,18,27H,2,5-14,16H2,1H3
• InChIKey: BFFBGGYHZCTDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-ol
• IUPAC传统名: 3-methyl-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-3-ol
• 别名: 3-methyl-1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.67056
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3489698
• LogD (pH = 7.4): 0.31773442
• Log P: 0.62041205
• 摩尔折射率: 110.1823 cm^3
• 极化性: 41.69359 Å^3
• 极化表面积: 69.14 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: 1
• Log P: -0.35
• LOG S: -3.04
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3