N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 486421
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H34N2O2/c1-4-23-14-10-17(11-15-23)9-13-22-20(24)19-7-5-6-18(16-19)8-12-21(2,3)25/h5-7,16-17,25H,4,8-15H2,1-3H3,(H,22,24)
• InChIKey: KXVNMRCLSCKUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[2-(1-ethyl-4-piperidinyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.889066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4908173
• LogD (pH = 7.4): 0.6987605
• Log P: 2.9214237
• 摩尔折射率: 104.9577 cm^3
• 极化性: 40.28608 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8