1-(dimethyl-1,3-thiazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 732289
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(nc(sc1C)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1nc(sc1C)C)c1ccccc1
• InChI: InChI=1S/C18H19N3OS/c1-13-16(20-14(2)23-13)17(22)21-10-8-18(12-19,9-11-21)15-6-4-3-5-7-15/h3-7H,8-11H2,1-2H3
• InChIKey: LHILDVWLCQRBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9056702
• LogD (pH = 7.4): 2.9056845
• Log P: 2.9056847
• 摩尔折射率: 91.2204 cm^3
• 极化性: 34.233902 Å^3
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.04
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 2