2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 751182
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: C(=O)(N1CCOCC1)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C15H28N2O3/c1-2-4-15(13-18)5-3-6-16(12-15)11-14(19)17-7-9-20-10-8-17/h18H,2-13H2,1H3
• InChIKey: RQSGFQKHEALYFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: {1-[2-(4-morpholinyl)-2-oxoethyl]-3-propyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9844844
• LogD (pH = 7.4): -0.25386488
• Log P: 0.29176784
• 摩尔折射率: 78.7512 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5