N-[2-(dimethylamino)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine

• ChemBase编号: 847031
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)N(CCN(C)C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)11-16-12-17(19-24-16)18(23)22-8-6-7-15(13-22)21(5)10-9-20(3)4/h12,14-15H,6-11,13H2,1-5H3
• InChIKey: KZKHOYBNNGXTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• 别名: N-{1-[(5-isobutyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.558639
• LogD (pH = 7.4): 0.07046084
• Log P: 1.9781591
• 摩尔折射率: 98.0725 cm^3
• 极化性: 37.184624 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.18
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7