1-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-3-yl}acetyl)piperidine-4-carboxamide

• ChemBase编号: 725496
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(n(ccn1)C)CN1C(CC(=O)N2CCC(C(=O)N)CC2)COCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CC1COCCN1Cc1nccn1C
• InChI: InChI=1S/C17H27N5O3/c1-20-7-4-19-15(20)11-22-8-9-25-12-14(22)10-16(23)21-5-2-13(3-6-21)17(18)24/h4,7,13-14H,2-3,5-6,8-12H2,1H3,(H2,18,24)
• InChIKey: SRVXSAACEMMWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-3-yl}acetyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{4-[(1-methylimidazol-2-yl)methyl]morpholin-3-yl}acetyl)piperidine-4-carboxamide
• 别名: 1-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-3-morpholinyl}acetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.975238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1057022
• LogD (pH = 7.4): -1.4673256
• Log P: -1.4441447
• 摩尔折射率: 93.1276 cm^3
• 极化性: 36.070934 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -1.96
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5