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

• ChemBase编号: 407645
• 分子式: C30H33F2N3O
• 平均质量: 489.5993264
• 单一同位素质量: 489.25916913
• SMILES: N1(C(=O)CCC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CCC1=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H33F2N3O/c31-26-12-11-25(28(32)21-26)22-35-16-15-27(13-14-29(35)36)33-17-19-34(20-18-33)30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,21,27,30H,13-20,22H2
• InChIKey: HDXLRFVHHUJCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-5-[4-(diphenylmethyl)piperazin-1-yl]azepan-2-one
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-5-[4-(diphenylmethyl)piperazin-1-yl]azepan-2-one
• 别名: 1-(2,4-difluorobenzyl)-5-[4-(diphenylmethyl)-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): 2.0522048
• LogD (pH = 7.4): 3.7253737
• Log P: 5.148148
• 摩尔折射率: 139.7002 cm^3
• 极化性: 53.70769 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6