5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-methylpentyl)azepan-2-one

• ChemBase编号: 316491
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(c2c(c(ccc2)C)C)CCN(C2CCN(C(=O)CC2)CCCC(C)C)CC1
• Canonical SMILES: CC(CCCN1CCC(CCC1=O)N1CCN(CC1)c1cccc(c1C)C)C
• InChI: InChI=1S/C24H39N3O/c1-19(2)7-6-13-27-14-12-22(10-11-24(27)28)25-15-17-26(18-16-25)23-9-5-8-20(3)21(23)4/h5,8-9,19,22H,6-7,10-18H2,1-4H3
• InChIKey: ODSOVUIGFAZOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-methylpentyl)azepan-2-one
• IUPAC传统名: 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-methylpentyl)azepan-2-one
• 别名: 5-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-(4-methylpentyl)-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6452745
• LogD (pH = 7.4): 3.3752782
• Log P: 4.6030073
• 摩尔折射率: 119.3635 cm^3
• 极化性: 45.760258 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.99
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5