1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 346923
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)c1nccn1Cc1ncsc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-16(13(2)25-21-12)18(24)22-6-3-14(4-7-22)17-19-5-8-23(17)9-15-10-26-11-20-15/h5,8,10-11,14H,3-4,6-7,9H2,1-2H3
• InChIKey: PVVKORQUUMYVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27435738
• LogD (pH = 7.4): 0.90203273
• Log P: 0.9294259
• 摩尔折射率: 99.5002 cm^3
• 极化性: 36.77284 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.67
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4