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

• ChemBase编号: 581593
• 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)N(Cc2nc(c[nH]2)C)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-14-11-19-16(20-14)13-21(2)18(25)15-3-4-17(24)23(12-15)6-5-22-7-9-26-10-8-22/h11,15H,3-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: WNBVRWMNBUMVQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7899573
• LogD (pH = 7.4): -1.3354828
• Log P: -1.2816193
• 摩尔折射率: 98.0366 cm^3
• 极化性: 37.908848 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.0
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6