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

• ChemBase编号: 488128
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: N1(C(=O)Cc2cscc2)CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1)Cc1ccsc1
• InChI: InChI=1S/C28H34N4O2S/c33-28(18-24-8-16-35-22-24)32-10-6-26(7-11-32)34-27-5-1-3-23(17-27)20-30-12-14-31(15-13-30)21-25-4-2-9-29-19-25/h1-5,8-9,16-17,19,22,26H,6-7,10-15,18,20-21H2
• InChIKey: FYOFAJOHFWCHKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6853887
• LogD (pH = 7.4): 2.4222414
• Log P: 2.979374
• 摩尔折射率: 141.1197 cm^3
• 极化性: 54.680214 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: 2.66
• LOG S: -2.94
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8