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

• ChemBase编号: 331075
• 分子式: C28H33N5O
• 平均质量: 455.59452
• 单一同位素质量: 455.2685107
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(N3CCC(c4ccccc4)CCC3)CC2)cc1
• Canonical SMILES: O=C(c1nccnc1)Nc1ccc(cc1)N1CCC(CC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H33N5O/c34-28(27-21-29-15-16-30-27)31-24-8-10-25(11-9-24)33-19-13-26(14-20-33)32-17-4-7-23(12-18-32)22-5-2-1-3-6-22/h1-3,5-6,8-11,15-16,21,23,26H,4,7,12-14,17-20H2,(H,31,34)
• InChIKey: RYKGRNYJLHZBKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.162237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38506526
• LogD (pH = 7.4): 1.0907696
• Log P: 3.7651958
• 摩尔折射率: 138.172 cm^3
• 极化性: 52.14917 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.31
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5