1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 458988
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H28N4O2/c22-17(6-3-4-15-12-18-19-13-15)21-7-2-1-5-16(21)14-20-8-10-23-11-9-20/h12-13,16H,1-11,14H2,(H,18,19)
• InChIKey: FGAIRVXVUUWGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 4-({1-[4-(1H-pyrazol-4-yl)butanoyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19828099
• LogD (pH = 7.4): 1.0501289
• Log P: 1.1550022
• 摩尔折射率: 90.7764 cm^3
• 极化性: 34.893436 Å^3
• 极化表面积: 61.46 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: 0.8
• LOG S: -2.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6