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

• ChemBase编号: 634700
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3ccc(cc3)C)ccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C30H37N3O2/c1-23-11-13-27(14-12-23)30(34)31-15-6-20-35-28-9-5-8-26(21-28)22-32-16-18-33(19-17-32)29-10-4-7-24(2)25(29)3/h4-5,7-14,21H,6,15-20,22H2,1-3H3,(H,31,34)
• InChIKey: IYJGHEROENUONA-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-methylbenzamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-methylbenzamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.242792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.757764
• LogD (pH = 7.4): 5.472364
• Log P: 5.9714723
• 摩尔折射率: 145.6656 cm^3
• 极化性: 55.014755 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 5.86
• LOG S: -7.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9