3-(3,4-difluorophenyl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 408974
• 分子式: C25H31F2N3O
• 平均质量: 427.5299464
• 单一同位素质量: 427.24351907
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H31F2N3O/c1-19-5-2-3-7-24(19)29-15-13-28(14-16-29)21-6-4-12-30(18-21)25(31)11-9-20-8-10-22(26)23(27)17-20/h2-3,5,7-8,10,17,21H,4,6,9,11-16,18H2,1H3
• InChIKey: BYHFTQHGXYDQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(3,4-difluorophenyl)propanoyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5206785
• LogD (pH = 7.4): 4.230454
• Log P: 4.7172465
• 摩尔折射率: 120.8351 cm^3
• 极化性: 45.512333 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.01
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5