1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 494154
• 分子式: C27H36ClN3O2
• 平均质量: 470.04664
• 单一同位素质量: 469.24960509
• SMILES: N1(C(=O)CC)C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1
• Canonical SMILES: CCC(=O)N1CCCCC1CCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H36ClN3O2/c1-2-27(32)31-13-4-3-9-24(31)12-18-33-26-11-5-7-22(19-26)21-29-14-16-30(17-15-29)25-10-6-8-23(28)20-25/h5-8,10-11,19-20,24H,2-4,9,12-18,21H2,1H3
• InChIKey: SBNBYIKBERMBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-chlorophenyl)-4-{3-[2-(1-propionyl-2-piperidinyl)ethoxy]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8961117
• LogD (pH = 7.4): 4.581802
• Log P: 5.0154233
• 摩尔折射率: 136.0121 cm^3
• 极化性: 52.4993 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.08
• LOG S: -5.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7