4-phenyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 666986
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: c1(ncc(s1)CN1CCC(C#N)(CC1)c1ccccc1)N1CCCC1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1cnc(s1)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C20H24N4S/c21-16-20(17-6-2-1-3-7-17)8-12-23(13-9-20)15-18-14-22-19(25-18)24-10-4-5-11-24/h1-3,6-7,14H,4-5,8-13,15H2
• InChIKey: AZSNRCHGLAOFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 4-phenyl-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine-4-carbonitrile
• 别名: 4-phenyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6725386
• LogD (pH = 7.4): 3.3342104
• Log P: 3.724844
• 摩尔折射率: 102.9933 cm^3
• 极化性: 38.99112 Å^3
• 极化表面积: 43.16 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: 1.45
• LOG S: -2.27
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 4