N-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}acetamide

• ChemBase编号: 533672
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: N1(C(=O)CCNC(=O)C)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)CCNC(=O)C
• InChI: InChI=1S/C14H26N2O3/c1-3-6-14(11-17)7-4-9-16(10-14)13(19)5-8-15-12(2)18/h17H,3-11H2,1-2H3,(H,15,18)
• InChIKey: BHANANCAECYLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[3-(hydroxymethyl)-3-propyl-1-piperidinyl]-3-oxopropyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.027573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24950095
• LogD (pH = 7.4): -0.24950074
• Log P: -0.24950072
• 摩尔折射率: 73.7506 cm^3
• 极化性: 28.846727 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.16
• LOG S: -2.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6