1-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 672355
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H31N5O/c1-21-7-5-16(6-8-21)15-22-9-11-23(12-10-22)18(24)4-2-3-17-13-19-20-14-17/h13-14,16H,2-12,15H2,1H3,(H,19,20)
• InChIKey: UWRXAWLBCHANQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-[(1-methylpiperidin-4-yl)methyl]-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.318204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6512446
• LogD (pH = 7.4): -1.4968964
• Log P: 0.7792514
• 摩尔折射率: 98.1898 cm^3
• 极化性: 37.56176 Å^3
• 极化表面积: 55.47 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: 1.21
• LOG S: -2.67
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6