N-{[1-(thiophene-3-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 440868
• 分子式: C22H22N2O2S
• 平均质量: 378.48728
• 单一同位素质量: 378.14019895
• SMILES: C(=O)(N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1)c1cscc1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C22H22N2O2S/c25-21(20-9-3-7-17-6-1-2-8-19(17)20)23-13-16-5-4-11-24(14-16)22(26)18-10-12-27-15-18/h1-3,6-10,12,15-16H,4-5,11,13-14H2,(H,23,25)
• InChIKey: JZWCUIQAQVSPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(thiophene-3-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(thiophene-3-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(3-thienylcarbonyl)-3-piperidinyl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.427513
• LogD (pH = 7.4): 3.4275134
• Log P: 3.4275134
• 摩尔折射率: 108.7011 cm^3
• 极化性: 42.07494 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4