N-cyclopentyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-oxobutanamide

• ChemBase编号: 553636
• 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(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H30N4O2/c1-16-5-4-10-21-18(16)15-23-11-13-24(14-12-23)20(26)9-8-19(25)22-17-6-2-3-7-17/h4-5,10,17H,2-3,6-9,11-15H2,1H3,(H,22,25)
• InChIKey: CHTCFTXDSKLRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-oxobutanamide
• 别名: N-cyclopentyl-4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.730351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39050102
• LogD (pH = 7.4): 0.947426
• Log P: 0.9621754
• 摩尔折射率: 101.3095 cm^3
• 极化性: 39.4616 Å^3
• 极化表面积: 65.54 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: 1.76
• LOG S: -2.02
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6