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

• ChemBase编号: 471175
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)CN(Cc2scc(c2)CN2CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C21H27N3OS/c25-21-16-23(11-12-24(21)19-7-3-1-4-8-19)15-20-13-18(17-26-20)14-22-9-5-2-6-10-22/h1,3-4,7-8,13,17H,2,5-6,9-12,14-16H2
• InChIKey: JRRPWHGIBOORQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-phenyl-4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 1-phenyl-4-{[4-(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): -0.11110795
• LogD (pH = 7.4): 1.9238386
• Log P: 3.2241132
• 摩尔折射率: 107.6841 cm^3
• 极化性: 41.618843 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