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

• ChemBase编号: 768043
• 分子式: C25H31F2N3O
• 平均质量: 427.5299464
• 单一同位素质量: 427.24351907
• SMILES: N1(C(=O)CCC(N2CCN(c3c(c(ccc3)C)C)CC2)CC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CCC(CCN1Cc1ccc(c(c1)F)F)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C25H31F2N3O/c1-18-4-3-5-24(19(18)2)29-14-12-28(13-15-29)21-7-9-25(31)30(11-10-21)17-20-6-8-22(26)23(27)16-20/h3-6,8,16,21H,7,9-15,17H2,1-2H3
• InChIKey: PPACIKCJGPDUCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.596022
• LogD (pH = 7.4): 3.3248792
• Log P: 4.557398
• 摩尔折射率: 121.3857 cm^3
• 极化性: 45.434082 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.06
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4