1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 440457
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCc1c[nH]nc1)CC=C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-15(2)7-9-18(14-22)8-4-10-21(13-18)17(23)6-3-5-16-11-19-20-12-16/h7,11-12,22H,3-6,8-10,13-14H2,1-2H3,(H,19,20)
• InChIKey: WFGDTLRNFZWAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: {3-(3-methylbut-2-en-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.245973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.972295
• LogD (pH = 7.4): 1.9724374
• Log P: 1.9724392
• 摩尔折射率: 93.8586 cm^3
• 极化性: 35.615425 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.7
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7