3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 846032
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(CC1)CCn1nccc1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H21ClN4O2/c17-15-12-14(23-19-15)2-3-16(22)20-9-4-13(5-10-20)6-11-21-8-1-7-18-21/h1,7-8,12-13H,2-6,9-11H2
• InChIKey: XXRZNRXYOJTXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-[2-(1H-pyrazol-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): 1.7136551
• LogD (pH = 7.4): 1.7137897
• Log P: 1.7137914
• 摩尔折射率: 100.8422 cm^3
• 极化性: 33.553524 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: 1.31
• LOG S: -2.77
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6