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

• ChemBase编号: 434607
• 分子式: C30H36N2O2S
• 平均质量: 488.68404
• 单一同位素质量: 488.2497494
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C30H36N2O2S/c33-30(19-25-14-18-35-23-25)32-15-4-5-26(21-32)22-34-29-10-8-24(9-11-29)20-31-16-12-28(13-17-31)27-6-2-1-3-7-27/h1-3,6-11,14,18,23,26,28H,4-5,12-13,15-17,19-22H2
• InChIKey: XQHFYCSRFIMSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)-2-(thiophen-3-yl)ethanone
• 别名: 3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)-1-(3-thienylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2016602
• LogD (pH = 7.4): 3.7985516
• Log P: 5.3988004
• 摩尔折射率: 144.1187 cm^3
• 极化性: 55.831326 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.18
• LOG S: -6.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8