[(3-{2-[4-(3-fluorobenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 828699
• 分子式: C32H34FN3O2
• 平均质量: 511.6296632
• 单一同位素质量: 511.26350556
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1)c1cc(F)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C32H34FN3O2/c1-34(24-28-11-5-9-26-8-2-3-14-31(26)28)23-25-7-4-13-30(21-25)38-20-19-35-15-17-36(18-16-35)32(37)27-10-6-12-29(33)22-27/h2-14,21-22H,15-20,23-24H2,1H3
• InChIKey: UPCMEFQLGCFISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(3-fluorobenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(3-fluorobenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: (3-{2-[4-(3-fluorobenzoyl)-1-piperazinyl]ethoxy}benzyl)methyl(1-naphthylmethyl)amine

理论计算性质

Provided by Chembridge

• Log P: 5.96
• LOG S: -4.54
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 151.354 cm^3
• 极化性: 59.10194 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3278233
• LogD (pH = 7.4): 3.9427006
• Log P: 5.560456