4-{3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propoxy}benzamide

• ChemBase编号: 711174
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(c1ccc(cc1)OCCCN1CC(CO)(CCC1)CC)N
• Canonical SMILES: CCC1(CO)CCCN(C1)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H28N2O3/c1-2-18(14-21)9-3-10-20(13-18)11-4-12-23-16-7-5-15(6-8-16)17(19)22/h5-8,21H,2-4,9-14H2,1H3,(H2,19,22)
• InChIKey: FAKUJUDEVANOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propoxy}benzamide
• 别名: 4-{3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propoxy}benzamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.21223295
• Log P: 1.5019565
• 摩尔折射率: 91.8715 cm^3
• 极化性: 35.50968 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.487974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.750684

Provided by Chembridge

• Log P: 2.11
• LOG S: -3.34
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2