1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 538517
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C17H27N3O2/c1-3-7-17(14-21)8-5-11-20(13-17)16(22)6-4-10-19-12-9-18-15(19)2/h3,9,12,21H,1,4-8,10-11,13-14H2,2H3
• InChIKey: LPAINGRGAQTBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: {3-allyl-1-[4-(2-methyl-1H-imidazol-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): -0.26960868
• LogD (pH = 7.4): 0.49823448
• Log P: 0.74330133
• 摩尔折射率: 87.5373 cm^3
• 极化性: 33.705162 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: 0.92
• LOG S: -2.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7