N-(4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)cyclopentanecarboxamide

• ChemBase编号: 320981
• 分子式: C27H38N6O
• 平均质量: 462.63022
• 单一同位素质量: 462.31070987
• SMILES: c1(N2CCN(C3CCN(c4ccc(NC(=O)C5CCCC5)cc4)CC3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C27H38N6O/c1-20-19-28-21(2)26(29-20)33-17-15-32(16-18-33)25-11-13-31(14-12-25)24-9-7-23(8-10-24)30-27(34)22-5-3-4-6-22/h7-10,19,22,25H,3-6,11-18H2,1-2H3,(H,30,34)
• InChIKey: PLMJEHCMCHSTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)cyclopentanecarboxamide
• IUPAC传统名: N-(4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)cyclopentanecarboxamide
• 别名: N-(4-{4-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-1-piperidinyl}phenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7532821
• LogD (pH = 7.4): 2.5145824
• Log P: 3.1748326
• 摩尔折射率: 139.1332 cm^3
• 极化性: 52.099743 Å^3
• 极化表面积: 64.6 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: 3.22
• LOG S: -6.75
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5