N-cyclopentyl-4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 362921
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(N(Cc3cc4nccnc4cc3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C27H33N5O/c1-31(19-20-6-11-25-26(18-20)29-15-14-28-25)23-12-16-32(17-13-23)24-9-7-21(8-10-24)27(33)30-22-4-2-3-5-22/h6-11,14-15,18,22-23H,2-5,12-13,16-17,19H2,1H3,(H,30,33)
• InChIKey: DJDHEDAYIMCBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-cyclopentyl-4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}benzamide
• 别名: N-cyclopentyl-4-{4-[methyl(6-quinoxalinylmethyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.793375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22457446
• LogD (pH = 7.4): 1.5724093
• Log P: 3.5874197
• 摩尔折射率: 132.331 cm^3
• 极化性: 51.816135 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.84
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6