N-cyclopentyl-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanamide

• ChemBase编号: 680392
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H31N3O3/c22-17(19-15-4-1-2-5-15)7-8-18(23)21-11-9-20(10-12-21)14-16-6-3-13-24-16/h15-16H,1-14H2,(H,19,22)
• InChIKey: TVFWNCNNWUQLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanamide
• 别名: N-cyclopentyl-4-oxo-4-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.771003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.283572
• LogD (pH = 7.4): 0.11701661
• Log P: 0.27907047
• 摩尔折射率: 92.5895 cm^3
• 极化性: 36.349434 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6