6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-N-[1-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 506129
• 分子式: C31H33N3O3S
• 平均质量: 527.67702
• 单一同位素质量: 527.22426293
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)NC(c1cccs1)C
• InChI: InChI=1S/C31H33N3O3S/c1-22(28-13-8-20-38-28)32-29(35)27-15-14-26(33-30(27)36)21-34-18-16-25(17-19-34)31(37,23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-15,20,22,25,37H,16-19,21H2,1H3,(H,32,35)(H,33,36)
• InChIKey: SSHSWQGHGNRBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-N-[1-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-2-oxo-N-[1-(thiophen-2-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 6-({4-[hydroxy(diphenyl)methyl]-1-piperidinyl}methyl)-2-oxo-N-[1-(2-thienyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.169195
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0033746
• LogD (pH = 7.4): 3.646279
• Log P: 4.0111
• 摩尔折射率: 153.3777 cm^3
• 极化性: 58.402058 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.29
• LOG S: -7.63
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 8