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

• ChemBase编号: 819867
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCc2c(nccc2)O)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cccnc1O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H27N5O3/c27-20-16(2-1-7-22-20)14-23-19-4-3-17(15-24-19)21(28)26-8-5-18(6-9-26)25-10-12-29-13-11-25/h1-4,7,15,18H,5-6,8-14H2,(H,22,27)(H,23,24)
• InChIKey: HHQUHEAFLAEGAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.92753
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2747185
• LogD (pH = 7.4): 0.42299083
• Log P: 0.7268
• 摩尔折射率: 112.5559 cm^3
• 极化性: 41.900364 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.26
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5