N-[4-(4-{[(2-methylphenyl)(pyridin-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 525123
• 分子式: C29H30N6O
• 平均质量: 478.5881
• 单一同位素质量: 478.24810961
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NC(c3c(C)cccc3)c3ccncc3)CC2)cc1
• Canonical SMILES: O=C(c1nccnc1)Nc1ccc(cc1)N1CCC(CC1)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C29H30N6O/c1-21-4-2-3-5-26(21)28(22-10-14-30-15-11-22)33-24-12-18-35(19-13-24)25-8-6-23(7-9-25)34-29(36)27-20-31-16-17-32-27/h2-11,14-17,20,24,28,33H,12-13,18-19H2,1H3,(H,34,36)
• InChIKey: PSDQRVYVACBYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(2-methylphenyl)(pyridin-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[4-(4-{[(2-methylphenyl)(pyridin-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• 别名: N-[4-(4-{[(2-methylphenyl)(4-pyridinyl)methyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.156953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5368891
• LogD (pH = 7.4): 2.028317
• Log P: 3.5719004
• 摩尔折射率: 143.2704 cm^3
• 极化性: 54.198395 Å^3
• 极化表面积: 83.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -5.62
• 极化表面积: 83.04 Å^2