N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 656481
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NC(Cc3cscc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C23H27N5OS/c1-17(14-18-8-13-30-16-18)26-20-6-11-28(12-7-20)21-4-2-19(3-5-21)27-23(29)22-15-24-9-10-25-22/h2-5,8-10,13,15-17,20,26H,6-7,11-12,14H2,1H3,(H,27,29)
• InChIKey: OCDZWKQZXMPSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• 别名: N-[4-(4-{[1-methyl-2-(3-thienyl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.16003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2483065
• LogD (pH = 7.4): 0.4304413
• Log P: 2.9775894
• 摩尔折射率: 122.3829 cm^3
• 极化性: 45.981567 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.8
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7