3-(1H-imidazol-4-ylmethyl)-4-[4-(piperidin-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 653402
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(C(=O)NCC1)Cc1nc[nH]c1)C(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1nc[nH]c1)CCCN1CCCCC1
• InChI: InChI=1S/C17H27N5O2/c23-16(5-4-9-21-7-2-1-3-8-21)22-10-6-19-17(24)15(22)11-14-12-18-13-20-14/h12-13,15H,1-11H2,(H,18,20)(H,19,24)
• InChIKey: URBUJGAELNNOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-ylmethyl)-4-[4-(piperidin-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 3-(1H-imidazol-4-ylmethyl)-4-[4-(piperidin-1-yl)butanoyl]piperazin-2-one
• 别名: 3-(1H-imidazol-4-ylmethyl)-4-[4-(1-piperidinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.03306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5909467
• LogD (pH = 7.4): -2.4883037
• Log P: -0.45576182
• 摩尔折射率: 91.6091 cm^3
• 极化性: 35.43006 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.95
• LOG S: -2.13
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6