2-(4-{[3-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 740750
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2cc(OC3CCCC3)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C22H28N4O2/c23-21(27)20-9-4-10-24-22(20)26-13-11-25(12-14-26)16-17-5-3-8-19(15-17)28-18-6-1-2-7-18/h3-5,8-10,15,18H,1-2,6-7,11-14,16H2,(H2,23,27)
• InChIKey: ZFIWIFHYHOGMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[3-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-{4-[3-(cyclopentyloxy)benzyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3420871
• LogD (pH = 7.4): 2.8556106
• Log P: 3.0773385
• 摩尔折射率: 111.2607 cm^3
• 极化性: 42.15451 Å^3
• 极化表面积: 71.69 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: 2.77
• LOG S: -4.34
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6