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

• ChemBase编号: 430348
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)CC)ccc2)CC1
• Canonical SMILES: CCC(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C25H35N3O2/c1-4-25(29)26-12-7-17-30-23-10-6-9-22(18-23)19-27-13-15-28(16-14-27)24-11-5-8-20(2)21(24)3/h5-6,8-11,18H,4,7,12-17,19H2,1-3H3,(H,26,29)
• InChIKey: ZJTJYIWUXANENH-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]propanamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]propanamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.600376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0907044
• LogD (pH = 7.4): 3.805304
• Log P: 4.3044124
• 摩尔折射率: 124.5808 cm^3
• 极化性: 47.541985 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.74
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8