1-(pyridin-3-ylmethyl)-4-[(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase编号: 443028
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: N1(C(=O)c2sccc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H34N4O2S/c33-28(27-6-3-17-35-27)32-12-2-5-25(21-32)22-34-26-9-7-23(8-10-26)19-30-13-15-31(16-14-30)20-24-4-1-11-29-18-24/h1,3-4,6-11,17-18,25H,2,5,12-16,19-22H2
• InChIKey: STMGHSKUGRYBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• 别名: 1-(3-pyridinylmethyl)-4-(4-{[1-(2-thienylcarbonyl)-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): 1.30857
• LogD (pH = 7.4): 3.0521877
• Log P: 3.6338053
• 摩尔折射率: 141.5716 cm^3
• 极化性: 54.482098 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: 3.46
• LOG S: -3.18
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8