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

• ChemBase编号: 373857
• 分子式: C33H40N4O3
• 平均质量: 540.6957
• 单一同位素质量: 540.31004116
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)NCCCOc2cc(CN3CCN(c4c(c(ccc4)C)C)CC3)ccc2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C33H40N4O3/c1-25-8-3-13-31(26(25)2)36-19-17-35(18-20-36)24-27-9-4-12-30(22-27)40-21-7-15-34-33(39)28-10-5-11-29(23-28)37-16-6-14-32(37)38/h3-5,8-13,22-23H,6-7,14-21,24H2,1-2H3,(H,34,39)
• InChIKey: AEPSYKLWNVAHAT-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-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.667435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5731223
• LogD (pH = 7.4): 4.287722
• Log P: 4.7868304
• 摩尔折射率: 161.4986 cm^3
• 极化性: 61.058987 Å^3
• 极化表面积: 65.12 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: 5.48
• LOG S: -7.36
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10