1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 534368
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: N1(C(=O)CN2CCCC2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C14H26N2O2/c1-2-14(12-17)6-5-9-16(11-14)13(18)10-15-7-3-4-8-15/h17H,2-12H2,1H3
• InChIKey: UJLTYAHEEFACQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: [3-ethyl-1-(1-pyrrolidinylacetyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8751378
• LogD (pH = 7.4): -0.129465
• Log P: 0.4714971
• 摩尔折射率: 72.6167 cm^3
• 极化性: 28.413034 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.14
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4