N-ethyl-2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-N-methylacetamide

• ChemBase编号: 541084
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)N(CC)C
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C22H28N2O3/c1-4-23(2)21(25)15-24-11-5-6-19(14-24)22(26)18-8-7-17-13-20(27-3)10-9-16(17)12-18/h7-10,12-13,19H,4-6,11,14-15H2,1-3H3
• InChIKey: SNOVMGIJHODRFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.418993
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88062924
• LogD (pH = 7.4): 2.3059828
• Log P: 2.480433
• 摩尔折射率: 107.3953 cm^3
• 极化性: 42.679436 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6