4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 406928
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H29N3O2/c1-4-8-18(14-22)9-6-10-20(13-18)17(23)7-5-11-21-16(3)12-15(2)19-21/h4,12,22H,1,5-11,13-14H2,2-3H3
• InChIKey: DXSIRNMRWZDGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]butan-1-one
• 别名: {3-allyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2707602
• LogD (pH = 7.4): 1.2737834
• Log P: 1.2738221
• 摩尔折射率: 103.8897 cm^3
• 极化性: 35.45824 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.14
• LOG S: -3.36
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7