N-[3-(cyclopentyloxy)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 841296
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(25-14-12-24(13-15-25)18-8-10-22-11-9-18)23-17-4-3-7-20(16-17)27-19-5-1-2-6-19/h3-4,7-11,16,19H,1-2,5-6,12-15H2,(H,23,26)
• InChIKey: ANSTXNHBCBKMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-[3-(cyclopentyloxy)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.988995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0594301
• LogD (pH = 7.4): 2.2077417
• Log P: 3.0423608
• 摩尔折射率: 106.6592 cm^3
• 极化性: 40.124947 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.46
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4