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

• ChemBase编号: 348007
• 分子式: C34H42N4O3
• 平均质量: 554.72228
• 单一同位素质量: 554.32569122
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCCCOc1cc(CN2CCN(c3c(c(ccc3)C)C)CC2)ccc1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C34H42N4O3/c1-26-9-6-14-32(27(26)2)37-18-16-36(17-19-37)23-28-10-7-13-31(21-28)41-20-8-15-35-33(39)25-38-24-30(22-34(38)40)29-11-4-3-5-12-29/h3-7,9-14,21,30H,8,15-20,22-25H2,1-2H3,(H,35,39)
• InChIKey: JWLWZLVDJGLWGL-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]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.320182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2343411
• LogD (pH = 7.4): 3.9489408
• Log P: 4.448049
• 摩尔折射率: 165.116 cm^3
• 极化性: 63.13631 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 5.32
• LOG S: -6.36
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 11