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

• ChemBase编号: 819170
• 分子式: C26H28N6O
• 平均质量: 440.54012
• 单一同位素质量: 440.23245955
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(CC2)NCCn2ccc3c2cccc3)cc1
• Canonical SMILES: O=C(c1cnccn1)Nc1ccc(cc1)N1CCC(CC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C26H28N6O/c33-26(24-19-27-12-13-29-24)30-22-5-7-23(8-6-22)31-16-10-21(11-17-31)28-14-18-32-15-9-20-3-1-2-4-25(20)32/h1-9,12-13,15,19,21,28H,10-11,14,16-18H2,(H,30,33)
• InChIKey: OKYYCFTURYZYPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.161182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33958888
• LogD (pH = 7.4): 0.24477878
• Log P: 2.8037133
• 摩尔折射率: 131.5629 cm^3
• 极化性: 50.72174 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.82
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7