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

• ChemBase编号: 566182
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O3/c1-21(7-2-12-24)18-4-3-16(15-20-18)19(25)23-8-5-17(6-9-23)22-10-13-26-14-11-22/h3-4,15,17,24H,2,5-14H2,1H3
• InChIKey: LTLWOOYKCPWVMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0457575
• LogD (pH = 7.4): -0.36886516
• Log P: -0.0657694
• 摩尔折射率: 103.1983 cm^3
• 极化性: 38.741615 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.81
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6