1-(4-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 471428
• 分子式: C24H25NO3S
• 平均质量: 407.5252
• 单一同位素质量: 407.15551467
• SMILES: c1(scc(c1)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)C(=O)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C24H25NO3S/c1-16(26)23-10-17(15-29-23)13-25-9-3-4-21(14-25)24(27)20-6-5-19-12-22(28-2)8-7-18(19)11-20/h5-8,10-12,15,21H,3-4,9,13-14H2,1-2H3
• InChIKey: AHHBCZYNLJEJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(6-methoxy-2-naphthoyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.900463
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7943478
• LogD (pH = 7.4): 4.0828576
• Log P: 4.200234
• 摩尔折射率: 116.8518 cm^3
• 极化性: 46.0908 Å^3
• 极化表面积: 46.61 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: 4.67
• LOG S: -3.89
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5