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

• ChemBase编号: 374253
• 分子式: C30H32N4O2S
• 平均质量: 512.66568
• 单一同位素质量: 512.22459728
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1)NC(c1cccs1)C
• InChI: InChI=1S/C30H32N4O2S/c1-22(27-13-8-20-37-27)31-29(35)26-15-14-25(32-30(26)36)21-33-16-18-34(19-17-33)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-15,20,22,28H,16-19,21H2,1H3,(H,31,35)(H,32,36)
• InChIKey: FGPBRUQJDUIXJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.171803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6390386
• LogD (pH = 7.4): 3.4124906
• Log P: 4.2023973
• 摩尔折射率: 150.7949 cm^3
• 极化性: 57.478054 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 4.03
• LOG S: -5.49
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 8