1-{[3-({1-[3-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 864896
• 分子式: C35H37FN4O2
• 平均质量: 564.6922832
• 单一同位素质量: 564.29005466
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C35H37FN4O2/c36-32-10-3-8-30(23-32)29-7-2-9-31(22-29)35(41)40-15-12-33(13-16-40)42-34-11-1-5-27(21-34)25-38-17-19-39(20-18-38)26-28-6-4-14-37-24-28/h1-11,14,21-24,33H,12-13,15-20,25-26H2
• InChIKey: ATUOLCFPVVWDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-({1-[3-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[3-({1-[3-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(3'-fluoro-3-biphenylyl)carbonyl]-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): 2.7147086
• LogD (pH = 7.4): 4.4515615
• Log P: 5.0086937
• 摩尔折射率: 165.3151 cm^3
• 极化性: 64.59221 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: 5.11
• LOG S: -5.59
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8