N-cyclobutyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 603514
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)CCC(C(=O)NC2CCC2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NC1CCC1
• InChI: InChI=1S/C17H29N3O3/c21-16-6-5-14(17(22)18-15-3-1-4-15)13-20(16)8-2-7-19-9-11-23-12-10-19/h14-15H,1-13H2,(H,18,22)
• InChIKey: OQDGHBMEYKTCIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.62951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7598736
• LogD (pH = 7.4): -0.46518156
• Log P: -0.34574214
• 摩尔折射率: 88.3316 cm^3
• 极化性: 34.51325 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -0.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6