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

• ChemBase编号: 381767
• 分子式: C29H36N4O2S
• 平均质量: 504.68674
• 单一同位素质量: 504.25589741
• SMILES: C(=O)(c1c(ccs1)C)N1CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C29H36N4O2S/c1-23-10-17-36-28(23)29(34)33-12-3-5-26(21-33)22-35-27-8-6-24(7-9-27)19-31-13-15-32(16-14-31)20-25-4-2-11-30-18-25/h2,4,6-11,17-18,26H,3,5,12-16,19-22H2,1H3
• InChIKey: RPFIXFMAYWGBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[4-({1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)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): 1.8219913
• LogD (pH = 7.4): 3.565609
• Log P: 4.147227
• 摩尔折射率: 146.6128 cm^3
• 极化性: 56.239925 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.76
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8