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

• ChemBase编号: 827215
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H34N4O2S/c1-22-9-17-35-27(22)28(33)32-11-7-25(8-12-32)34-26-6-2-4-23(18-26)20-30-13-15-31(16-14-30)21-24-5-3-10-29-19-24/h2-6,9-10,17-19,25H,7-8,11-16,20-21H2,1H3
• InChIKey: ZCFUSDKHKNNBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(3-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): 1.3510841
• LogD (pH = 7.4): 3.0879369
• Log P: 3.6450694
• 摩尔折射率: 141.8936 cm^3
• 极化性: 54.39754 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: -3.46
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7