N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]cyclobutanecarboxamide

• ChemBase编号: 326687
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(c2ncccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCC1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H32N4O2/c29-24(21-5-3-6-21)26-13-4-18-30-22-10-8-20(9-11-22)19-27-14-16-28(17-15-27)23-7-1-2-12-25-23/h1-2,7-12,21H,3-6,13-19H2,(H,26,29)
• InChIKey: QENQVIVFQWMAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]cyclobutanecarboxamide
• IUPAC传统名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]cyclobutanecarboxamide
• 别名: N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.663297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.08305
• LogD (pH = 7.4): 2.8522682
• Log P: 3.1781836
• 摩尔折射率: 120.0283 cm^3
• 极化性: 46.055813 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.7
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9