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

• ChemBase编号: 359623
• 分子式: C28H33FN6O
• 平均质量: 488.5996232
• 单一同位素质量: 488.26998793
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NCC(N3CCCC3)c3ccc(cc3)F)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C28H33FN6O/c29-22-5-3-21(4-6-22)27(35-15-1-2-16-35)20-32-23-11-17-34(18-12-23)25-9-7-24(8-10-25)33-28(36)26-19-30-13-14-31-26/h3-10,13-14,19,23,27,32H,1-2,11-12,15-18,20H2,(H,33,36)
• InChIKey: PDHYIIYHYPAYRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1582365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72365373
• LogD (pH = 7.4): 0.8376713
• Log P: 3.1188223
• 摩尔折射率: 141.55 cm^3
• 极化性: 53.38531 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.56
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8