N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(methoxymethyl)benzamide

• ChemBase编号: 464469
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(CO)CCCC1)CCNC(=O)c1ccc(cc1)COC
• Canonical SMILES: COCc1ccc(cc1)C(=O)NCCN1CCCCC1CO
• InChI: InChI=1S/C17H26N2O3/c1-22-13-14-5-7-15(8-6-14)17(21)18-9-11-19-10-3-2-4-16(19)12-20/h5-8,16,20H,2-4,9-13H2,1H3,(H,18,21)
• InChIKey: VTXLTRDAKGQSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(methoxymethyl)benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(methoxymethyl)benzamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(methoxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.689271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3667557
• LogD (pH = 7.4): 0.40324515
• Log P: 1.1620146
• 摩尔折射率: 87.7238 cm^3
• 极化性: 33.67988 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7