N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 762141
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)C1CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: CC(N(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)Cc1nccn1C)C
• InChI: InChI=1S/C21H35N5O3/c1-17(2)26(16-19-22-7-10-23(19)3)21(28)18-5-6-20(27)25(15-18)9-4-8-24-11-13-29-14-12-24/h7,10,17-18H,4-6,8-9,11-16H2,1-3H3
• InChIKey: OLGIJCITPOUYCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3186827
• LogD (pH = 7.4): -0.4930707
• Log P: -0.35597068
• 摩尔折射率: 112.3746 cm^3
• 极化性: 43.409737 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: 0.14
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7