1-cyclopentyl-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase编号: 738199
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)CN(Cc2sc(cc2)C2OCCC2)CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H26N2O2S/c21-18-13-19(9-10-20(18)14-4-1-2-5-14)12-15-7-8-17(23-15)16-6-3-11-22-16/h7-8,14,16H,1-6,9-13H2
• InChIKey: VJFFLLYSTUPVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0107915
• LogD (pH = 7.4): 2.5872393
• Log P: 2.6028745
• 摩尔折射率: 92.1974 cm^3
• 极化性: 36.00687 Å^3
• 极化表面积: 32.78 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: 1.97
• LOG S: -3.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4