1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 331131
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C21H27N3O2/c25-21(20-9-4-10-22-20)24-13-11-23(12-14-24)16-17-5-3-8-19(15-17)26-18-6-1-2-7-18/h3-5,8-10,15,18,22H,1-2,6-7,11-14,16H2
• InChIKey: HOKCZDQYKDILMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[3-(cyclopentyloxy)benzyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9781255
• LogD (pH = 7.4): 2.9855433
• Log P: 3.0397468
• 摩尔折射率: 103.1052 cm^3
• 极化性: 39.624462 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.02
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5