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

• ChemBase编号: 382547
• 分子式: C29H36N4O2S
• 平均质量: 504.68674
• 单一同位素质量: 504.25589741
• SMILES: C(=O)(N1CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)Cc1cccs1
• InChI: InChI=1S/C29H36N4O2S/c34-29(18-28-6-3-17-36-28)33-12-2-5-26(22-33)23-35-27-9-7-24(8-10-27)20-31-13-15-32(16-14-31)21-25-4-1-11-30-19-25/h1,3-4,6-11,17,19,26H,2,5,12-16,18,20-23H2
• InChIKey: KSBGSJUZFHPLAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2887354
• LogD (pH = 7.4): 3.0323532
• Log P: 3.6139708
• 摩尔折射率: 145.623 cm^3
• 极化性: 56.525215 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.47
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9