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

• ChemBase编号: 415646
• 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(cc(c3)OC)OC)ccc2)CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C31H39N3O4/c1-23-8-5-11-30(24(23)2)34-15-13-33(14-16-34)22-25-9-6-10-27(18-25)38-17-7-12-32-31(35)26-19-28(36-3)21-29(20-26)37-4/h5-6,8-11,18-21H,7,12-17,22H2,1-4H3,(H,32,35)
• InChIKey: AXRRPWZUGDFSPE-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]-3,5-dimethoxybenzamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3,5-dimethoxybenzamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.22291
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9290004
• LogD (pH = 7.4): 4.6436
• Log P: 5.1427083
• 摩尔折射率: 153.5508 cm^3
• 极化性: 58.2592 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: 5.58
• LOG S: -6.59
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9