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

• ChemBase编号: 435558
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: N1(C(=O)Cc2ccccc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C31H38N4O2/c36-31(20-26-6-2-1-3-7-26)35-15-5-9-29(24-35)25-37-30-12-10-27(11-13-30)22-33-16-18-34(19-17-33)23-28-8-4-14-32-21-28/h1-4,6-8,10-14,21,29H,5,9,15-20,22-25H2
• InChIKey: OVRPKOBAUUQYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-phenyl-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-(4-{[1-(phenylacetyl)-3-piperidinyl]methoxy}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): 1.3758539
• LogD (pH = 7.4): 3.1194718
• Log P: 3.7010894
• 摩尔折射率: 148.7331 cm^3
• 极化性: 57.900402 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.53
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9