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

• ChemBase编号: 682321
• 分子式: C23H23NO2S
• 平均质量: 377.49922
• 单一同位素质量: 377.14494998
• SMILES: c1(scc(c1)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1)C(=O)C
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H23NO2S/c1-16(25)22-12-17(15-27-22)13-24-11-5-8-19(14-24)23(26)21-10-4-7-18-6-2-3-9-20(18)21/h2-4,6-7,9-10,12,15,19H,5,8,11,13-14H2,1H3
• InChIKey: WXLMSBPGECTQLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.895513
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.82523
• LogD (pH = 7.4): 4.2053223
• Log P: 4.3579054
• 摩尔折射率: 110.3886 cm^3
• 极化性: 43.594757 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.87
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5