1-phenyl-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase编号: 521484
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)CN(Cc2sc(cc2)CN2CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C21H27N3OS/c25-21-17-23(13-14-24(21)18-7-3-1-4-8-18)16-20-10-9-19(26-20)15-22-11-5-2-6-12-22/h1,3-4,7-10H,2,5-6,11-17H2
• InChIKey: RZXDGZFHZXYUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-phenyl-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 1-phenyl-4-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532001
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09255177
• LogD (pH = 7.4): 1.8345014
• Log P: 3.3565526
• 摩尔折射率: 107.4682 cm^3
• 极化性: 41.62151 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.32
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5