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

• ChemBase编号: 382792
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3ccc(cc3)OC)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H37N3O3/c1-23-7-4-10-29(24(23)2)33-18-16-32(17-19-33)22-25-8-5-9-28(21-25)36-20-6-15-31-30(34)26-11-13-27(35-3)14-12-26/h4-5,7-14,21H,6,15-20,22H2,1-3H3,(H,31,34)
• InChIKey: WRRXMVKHNSHYKR-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]-4-methoxybenzamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-methoxybenzamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.076953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0866714
• LogD (pH = 7.4): 4.8012714
• Log P: 5.3003798
• 摩尔折射率: 147.0876 cm^3
• 极化性: 55.74946 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.56
• LOG S: -6.37
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9