1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 470026
• 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)NCc2ncccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccccn1
• InChI: InChI=1S/C19H28N4O3/c24-18-6-5-16(19(25)21-14-17-4-1-2-7-20-17)15-23(18)9-3-8-22-10-12-26-13-11-22/h1-2,4,7,16H,3,5-6,8-15H2,(H,21,25)
• InChIKey: QGAFBAPBVFJLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.137707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0997164
• LogD (pH = 7.4): -0.7872737
• Log P: -0.6676028
• 摩尔折射率: 98.4529 cm^3
• 极化性: 38.404552 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