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

• ChemBase编号: 393245
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ncccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCCc1ccccn1
• InChI: InChI=1S/C21H32N4O3/c26-20-8-7-18(17-25(20)12-4-11-24-13-15-28-16-14-24)21(27)23-10-3-6-19-5-1-2-9-22-19/h1-2,5,9,18H,3-4,6-8,10-17H2,(H,23,27)
• InChIKey: IYQVGAHMCSFXGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.547028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.603439
• LogD (pH = 7.4): -0.26200065
• Log P: -0.1419288
• 摩尔折射率: 107.9073 cm^3
• 极化性: 42.08159 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.58
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9