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

• ChemBase编号: 668421
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: C(=O)(N1CCCC1)CCN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CCC(=O)N1CCCC1)CC=C(C)C
• InChI: InChI=1S/C18H32N2O2/c1-16(2)6-9-18(15-21)8-5-10-19(14-18)13-7-17(22)20-11-3-4-12-20/h6,21H,3-5,7-15H2,1-2H3
• InChIKey: YPGKFXVQXXYPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[3-oxo-3-(1-pyrrolidinyl)propyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8185638
• LogD (pH = 7.4): -0.3423729
• Log P: 1.4790868
• 摩尔折射率: 91.9167 cm^3
• 极化性: 35.537243 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6