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

• ChemBase编号: 755946
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(c2ncccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(C1CCCO1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H32N4O3/c29-24(22-5-3-17-31-22)26-12-4-18-30-21-9-7-20(8-10-21)19-27-13-15-28(16-14-27)23-6-1-2-11-25-23/h1-2,6-11,22H,3-5,12-19H2,(H,26,29)
• InChIKey: DGULDBMFVGWIMB-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]oxolane-2-carboxamide
• IUPAC传统名: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]oxolane-2-carboxamide
• 别名: N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.0743475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3023175
• LogD (pH = 7.4): 2.0715356
• Log P: 2.397451
• 摩尔折射率: 121.7678 cm^3
• 极化性: 46.747093 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.81
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9