3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 753059
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(ccn1)C)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H28N4O2/c1-19-9-6-18-16(19)14-20-7-4-15(5-8-20)2-3-17(22)21-10-12-23-13-11-21/h6,9,15H,2-5,7-8,10-14H2,1H3
• InChIKey: YMAHKZFMOTYMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7930562
• LogD (pH = 7.4): -0.21108247
• Log P: 0.22120494
• 摩尔折射率: 90.0273 cm^3
• 极化性: 34.819412 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.03
• LOG S: -0.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5