2-(4-fluorophenyl)-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 654459
• 分子式: C30H35FN4O2
• 平均质量: 502.6229032
• 单一同位素质量: 502.2744046
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C30H35FN4O2/c31-27-8-6-24(7-9-27)20-30(36)35-13-10-28(11-14-35)37-29-5-1-3-25(19-29)22-33-15-17-34(18-16-33)23-26-4-2-12-32-21-26/h1-9,12,19,21,28H,10-11,13-18,20,22-23H2
• InChIKey: MSZQRXXTMLDYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-[3-({1-[(4-fluorophenyl)acetyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0476487
• LogD (pH = 7.4): 2.7845016
• Log P: 3.3416338
• 摩尔折射率: 144.2303 cm^3
• 极化性: 55.68008 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.42
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8