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

• ChemBase编号: 565531
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)cc(no1)C(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)16-12-17(26-21-16)19(25)24-8-5-6-15(13-24)18-20-7-9-23(18)11-10-22(3)4/h7,9,12,14-15H,5-6,8,10-11,13H2,1-4H3
• InChIKey: YKNQDDGTKADBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: (2-{2-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(3-isopropylisoxazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8815804
• LogD (pH = 7.4): 0.07389295
• Log P: 1.603202
• 摩尔折射率: 101.9957 cm^3
• 极化性: 38.314228 Å^3
• 极化表面积: 67.4 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: 0
• Log P: -0.22
• LOG S: -2.94
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6