N-cyclopentyl-4-oxo-4-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}butanamide

• ChemBase编号: 344425
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C20H30N4O2/c25-19(22-18-3-1-2-4-18)5-6-20(26)24-15-13-23(14-16-24)12-9-17-7-10-21-11-8-17/h7-8,10-11,18H,1-6,9,12-16H2,(H,22,25)
• InChIKey: TVYHGAHDFADPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}butanamide
• 别名: N-cyclopentyl-4-oxo-4-[4-(2-pyridin-4-ylethyl)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): -0.86681753
• LogD (pH = 7.4): 0.52377605
• Log P: 0.65594333
• 摩尔折射率: 101.5455 cm^3
• 极化性: 39.461998 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7