1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 572460
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CCc1scnc1C)c1ccccc1
• InChI: InChI=1S/C19H21N3OS/c1-15-17(24-14-21-15)7-8-18(23)22-11-9-19(13-20,10-12-22)16-5-3-2-4-6-16/h2-6,14H,7-12H2,1H3
• InChIKey: OCJKHXUVCMFRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 2.439119
• LogD (pH = 7.4): 2.4394484
• Log P: 2.4394524
• 摩尔折射率: 95.2774 cm^3
• 极化性: 36.348648 Å^3
• 极化表面积: 56.99 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.87
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 4