N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 523634
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(oc(cc1)C)c1cc(C(=O)NCCN2C(CO)CCCC2)ccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H26N2O3/c1-15-8-9-19(25-15)16-5-4-6-17(13-16)20(24)21-10-12-22-11-3-2-7-18(22)14-23/h4-6,8-9,13,18,23H,2-3,7,10-12,14H2,1H3,(H,21,24)
• InChIKey: PBNMKURGFMZHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(5-methylfuran-2-yl)benzamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.677087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2935738
• LogD (pH = 7.4): 1.472716
• Log P: 2.1932712
• 摩尔折射率: 98.8335 cm^3
• 极化性: 38.89148 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.22
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6