N-[2-(1H-imidazol-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 688823
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)CCC(C(=O)NCCn2cncc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCn1cncc1
• InChI: InChI=1S/C18H29N5O3/c24-17-3-2-16(18(25)20-5-9-22-8-4-19-15-22)14-23(17)7-1-6-21-10-12-26-13-11-21/h4,8,15-16H,1-3,5-7,9-14H2,(H,20,25)
• InChIKey: WESIZMSUEQYOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.477527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2948027
• LogD (pH = 7.4): -1.5357742
• Log P: -1.3489484
• 摩尔折射率: 98.4599 cm^3
• 极化性: 37.983757 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.81
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8