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

• ChemBase编号: 586454
• 分子式: C29H36N4O2S
• 平均质量: 504.68674
• 单一同位素质量: 504.25589741
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)Cc1ccsc1
• InChI: InChI=1S/C29H36N4O2S/c34-29(17-25-9-16-36-23-25)33-11-2-4-27(21-33)22-35-28-7-5-24(6-8-28)19-31-12-14-32(15-13-31)20-26-3-1-10-30-18-26/h1,3,5-10,16,18,23,27H,2,4,11-15,17,19-22H2
• InChIKey: KBHLFAGQZFTFRL-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-3-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-3-yl)ethanone
• 别名: 1-(3-pyridinylmethyl)-4-(4-{[1-(3-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): 1.1562959
• LogD (pH = 7.4): 2.8999135
• Log P: 3.4815314
• 摩尔折射率: 145.8389 cm^3
• 极化性: 56.523045 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: -3.43
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9