1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 514200
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccncc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccncc1
• InChI: InChI=1S/C19H28N4O3/c24-18-3-2-17(19(25)21-14-16-4-6-20-7-5-16)15-23(18)9-1-8-22-10-12-26-13-11-22/h4-7,17H,1-3,8-15H2,(H,21,25)
• InChIKey: CJLPDOBSXJZAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.25734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2728932
• LogD (pH = 7.4): -0.8701351
• Log P: -0.74907464
• 摩尔折射率: 98.9751 cm^3
• 极化性: 38.403473 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: -1.16
• LOG S: -0.85
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7