4-[(2-methylpyridin-3-yl)oxy]-N-[3-(morpholin-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 363130
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C1(C(=O)NCCCN2CCOCC2)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)NCCCN1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-16-17(4-2-7-21-16)26-19(5-9-20-10-6-19)18(24)22-8-3-11-23-12-14-25-15-13-23/h2,4,7,20H,3,5-6,8-15H2,1H3,(H,22,24)
• InChIKey: APWKVUAHKUXWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-N-[3-(morpholin-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-N-[3-(morpholin-4-yl)propyl]piperidine-4-carboxamide
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.034898
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.691802
• LogD (pH = 7.4): -2.9740164
• Log P: -0.6440018
• 摩尔折射率: 99.9145 cm^3
• 极化性: 39.31776 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.33
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7