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

• ChemBase编号: 511301
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCOCCO)cc1
• Canonical SMILES: OCCOCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H30N4O4/c24-10-14-26-11-5-20-18-2-1-16(15-21-18)19(25)23-6-3-17(4-7-23)22-8-12-27-13-9-22/h1-2,15,17,24H,3-14H2,(H,20,21)
• InChIKey: GZQMTCBMXRSWKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121199
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8150928
• LogD (pH = 7.4): -1.1118535
• Log P: -0.80797035
• 摩尔折射率: 105.1416 cm^3
• 极化性: 39.459545 Å^3
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.3
• 极化表面积: 87.16 Å^2
• 可自由旋转的化学键: 8