2,2-dimethyl-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]oxane-4-carboxamide

• ChemBase编号: 473919
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)C3CC(OCC3)(C)C)CC2)ncccn1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C26H37N5O3/c1-26(2)19-22(9-18-34-26)24(32)27-12-4-17-33-23-7-5-21(6-8-23)20-30-13-15-31(16-14-30)25-28-10-3-11-29-25/h3,5-8,10-11,22H,4,9,12-20H2,1-2H3,(H,27,32)
• InChIKey: CMEYYNLYCSKNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.698099
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7701401
• LogD (pH = 7.4): 2.2466264
• Log P: 2.4504669
• 摩尔折射率: 134.2895 cm^3
• 极化性: 51.38284 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.8
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 9