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

• ChemBase编号: 506984
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)C3OCCC3)ccc2)CC1
• Canonical SMILES: O=C(C1CCCO1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H37N3O3/c1-21-7-3-10-25(22(21)2)30-15-13-29(14-16-30)20-23-8-4-9-24(19-23)32-18-6-12-28-27(31)26-11-5-17-33-26/h3-4,7-10,19,26H,5-6,11-18,20H2,1-2H3,(H,28,31)
• InChIKey: IJQRCBXYXIZACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]oxolane-2-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]oxolane-2-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.97814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8338008
• LogD (pH = 7.4): 3.5484004
• Log P: 4.0475087
• 摩尔折射率: 133.6936 cm^3
• 极化性: 51.177124 Å^3
• 极化表面积: 54.04 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: 4.23
• LOG S: -4.53
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9