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

• ChemBase编号: 555484
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)CCC(=O)N)ccc2)CC1
• Canonical SMILES: O=C(CCC(=O)N)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C26H36N4O3/c1-20-6-3-9-24(21(20)2)30-15-13-29(14-16-30)19-22-7-4-8-23(18-22)33-17-5-12-28-26(32)11-10-25(27)31/h3-4,6-9,18H,5,10-17,19H2,1-2H3,(H2,27,31)(H,28,32)
• InChIKey: LVRQCWUKERCSJS-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]butanediamide
• IUPAC传统名: N'-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]succinamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.359542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40808865
• LogD (pH = 7.4): 2.1226883
• Log P: 2.6217966
• 摩尔折射率: 132.6694 cm^3
• 极化性: 50.578022 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.12
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 11