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

• ChemBase编号: 573346
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: N1(C(=O)Cc2ccccc2)CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C30H36N4O2/c35-30(21-25-6-2-1-3-7-25)34-14-11-28(12-15-34)36-29-10-4-8-26(20-29)23-32-16-18-33(19-17-32)24-27-9-5-13-31-22-27/h1-10,13,20,22,28H,11-12,14-19,21,23-24H2
• InChIKey: CZQGUZFQMGSGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-phenyl-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-(3-{[1-(phenylacetyl)-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): 0.90494674
• LogD (pH = 7.4): 2.6417994
• Log P: 3.198932
• 摩尔折射率: 144.0139 cm^3
• 极化性: 56.05526 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.04
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8