1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 478934
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCCCC1=O)CC1CC1
• InChI: InChI=1S/C17H28N2O3/c20-13-17(10-14-5-6-14)7-3-9-19(12-17)16(22)11-18-8-2-1-4-15(18)21/h14,20H,1-13H2
• InChIKey: XVHZWLYLYBGLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.069961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2320274
• LogD (pH = 7.4): 0.23202743
• Log P: 0.23202743
• 摩尔折射率: 84.1906 cm^3
• 极化性: 32.91315 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5