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

• ChemBase编号: 522473
• 分子式: C31H39N3O4
• 平均质量: 517.65906
• 单一同位素质量: 517.29405674
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3cc(c(cc3)OC)OC)ccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C31H39N3O4/c1-23-8-5-11-28(24(23)2)34-17-15-33(16-18-34)22-25-9-6-10-27(20-25)38-19-7-14-32-31(35)26-12-13-29(36-3)30(21-26)37-4/h5-6,8-13,20-21H,7,14-19,22H2,1-4H3,(H,32,35)
• InChIKey: UKQOSZLREYQHHL-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]-3,4-dimethoxybenzamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3,4-dimethoxybenzamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.717047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9290001
• LogD (pH = 7.4): 4.6436
• Log P: 5.1427083
• 摩尔折射率: 153.5508 cm^3
• 极化性: 58.260086 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.23
• LOG S: -6.36
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9