1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 353018
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)CCN2CCOCC2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCN1CCOCC1)CC=C(C)C
• InChI: InChI=1S/C18H32N2O3/c1-16(2)4-7-18(15-21)6-3-8-20(14-18)17(22)5-9-19-10-12-23-13-11-19/h4,21H,3,5-15H2,1-2H3
• InChIKey: MYBKJQYRVGZVCM-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]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[3-(4-morpholinyl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78503823
• LogD (pH = 7.4): 0.6661548
• Log P: 0.85478884
• 摩尔折射率: 93.4502 cm^3
• 极化性: 36.230637 Å^3
• 极化表面积: 53.01 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: 1.58
• LOG S: -2.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6