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

• ChemBase编号: 498816
• 分子式: C32H36N6O2
• 平均质量: 536.66724
• 单一同位素质量: 536.28997442
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C32H36N6O2/c39-32(28-6-8-29(9-7-28)38-16-13-34-25-38)37-14-10-30(11-15-37)40-31-5-1-3-26(21-31)23-35-17-19-36(20-18-35)24-27-4-2-12-33-22-27/h1-9,12-13,16,21-22,25,30H,10-11,14-15,17-20,23-24H2
• InChIKey: AMMHZVTVMNTTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[3-({1-[4-(imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[4-(1H-imidazol-1-yl)benzoyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21260768
• LogD (pH = 7.4): 2.3922498
• Log P: 2.981931
• 摩尔折射率: 167.9109 cm^3
• 极化性: 61.07454 Å^3
• 极化表面积: 66.73 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: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.02
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 8