N-{2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethyl}acetamide

• ChemBase编号: 409263
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(C1CN(CCNC(=O)C)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)CCNC(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-15(24)22-9-11-23-10-3-4-19(14-23)21(25)18-6-5-17-13-20(26-2)8-7-16(17)12-18/h5-8,12-13,19H,3-4,9-11,14H2,1-2H3,(H,22,24)
• InChIKey: ABSIREVAALADHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethyl}acetamide
• 别名: N-{2-[3-(6-methoxy-2-naphthoyl)piperidin-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.731616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.00559379
• LogD (pH = 7.4): 1.6552682
• Log P: 2.0270948
• 摩尔折射率: 102.3401 cm^3
• 极化性: 40.834587 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6