N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 518219
• 分子式: C30H35N3O4
• 平均质量: 501.6166
• 单一同位素质量: 501.26275662
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3cc4c(OCO4)cc3)ccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H35N3O4/c1-22-6-3-9-27(23(22)2)33-15-13-32(14-16-33)20-24-7-4-8-26(18-24)35-17-5-12-31-30(34)25-10-11-28-29(19-25)37-21-36-28/h3-4,6-11,18-19H,5,12-17,20-21H2,1-2H3,(H,31,34)
• InChIKey: LXNZBBGKCDGTJT-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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.61945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8675761
• LogD (pH = 7.4): 4.582176
• Log P: 5.0812845
• 摩尔折射率: 146.3913 cm^3
• 极化性: 55.684235 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.13
• LOG S: -5.96
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9