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

• ChemBase编号: 735780
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)CCCN2CCCC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCCN1CCCC1
• InChI: InChI=1S/C17H30N2O2/c1-2-8-17(15-20)9-6-13-19(14-17)16(21)7-5-12-18-10-3-4-11-18/h2,20H,1,3-15H2
• InChIKey: LBLGKYQBMYIAHY-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-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one
• 别名: {3-allyl-1-[4-(1-pyrrolidinyl)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2487288
• LogD (pH = 7.4): -0.967759
• Log P: 1.1377517
• 摩尔折射率: 86.7162 cm^3
• 极化性: 33.69475 Å^3
• 极化表面积: 43.78 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: 1.81
• LOG S: -2.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7