3-(3-chloro-1,2-oxazol-5-yl)-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 554127
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H21ClN4O2/c17-15-11-14(23-19-15)4-5-16(22)21-8-2-1-3-13(21)6-9-20-10-7-18-12-20/h7,10-13H,1-6,8-9H2
• InChIKey: FWUMOZHPOSDFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99302554
• LogD (pH = 7.4): 1.4571981
• Log P: 1.525853
• 摩尔折射率: 89.5399 cm^3
• 极化性: 33.635624 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.71
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6