dimethyl(2-{2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 519946
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)onc(c1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1onc(c1)C)C
• InChI: InChI=1S/C17H25N5O2/c1-13-11-15(24-19-13)17(23)22-7-4-5-14(12-22)16-18-6-8-21(16)10-9-20(2)3/h6,8,11,14H,4-5,7,9-10,12H2,1-3H3
• InChIKey: JAXNZUBBCWMNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(3-methyl-5-isoxazolyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.125103
• LogD (pH = 7.4): -1.1696292
• Log P: 0.35967988
• 摩尔折射率: 92.7943 cm^3
• 极化性: 34.643562 Å^3
• 极化表面积: 67.4 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: -1.1
• LOG S: -1.99
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5