1-[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 763095
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN4CCN(Cc5cnccc5)CC4)ccc3)CC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H34N4O2S/c1-22-7-8-27(35-22)28(33)32-12-9-25(10-13-32)34-26-6-2-4-23(18-26)20-30-14-16-31(17-15-30)21-24-5-3-11-29-19-24/h2-8,11,18-19,25H,9-10,12-17,20-21H2,1H3
• InChIKey: RYHYURZIWZQAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(5-methyl-2-thienyl)carbonyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4835235
• LogD (pH = 7.4): 3.2203763
• Log P: 3.7775087
• 摩尔折射率: 141.9087 cm^3
• 极化性: 54.4013 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.51
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7