N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 751350
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NC(c3sccc3)C)CC2)cc1
• Canonical SMILES: O=C(c1cnccn1)Nc1ccc(cc1)N1CCC(CC1)NC(c1cccs1)C
• InChI: InChI=1S/C22H25N5OS/c1-16(21-3-2-14-29-21)25-18-8-12-27(13-9-18)19-6-4-17(5-7-19)26-22(28)20-15-23-10-11-24-20/h2-7,10-11,14-16,18,25H,8-9,12-13H2,1H3,(H,26,28)
• InChIKey: GMVNQYWNAVGTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• 别名: N-[4-(4-{[1-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.157438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3384932
• LogD (pH = 7.4): 0.84761316
• Log P: 2.8213677
• 摩尔折射率: 117.412 cm^3
• 极化性: 44.22325 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.96
• LOG S: -4.91
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6