4-{[4-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-2-yl}ethoxy)phenyl]methyl}piperazine-1-carbaldehyde

• ChemBase编号: 335858
• 分子式: C25H34N4O3S
• 平均质量: 470.62746
• 单一同位素质量: 470.23516197
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)Cc1nc(sc1)C
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C25H34N4O3S/c1-20-26-22(18-33-20)16-25(31)29-10-3-2-4-23(29)9-15-32-24-7-5-21(6-8-24)17-27-11-13-28(19-30)14-12-27/h5-8,18-19,23H,2-4,9-17H2,1H3
• InChIKey: PVTAKSLVPDUVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-2-yl}ethoxy)phenyl]methyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{[4-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-2-yl}ethoxy)phenyl]methyl}piperazine-1-carbaldehyde
• 别名: 4-[4-(2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-piperidinyl}ethoxy)benzyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72032565
• LogD (pH = 7.4): 1.9108843
• Log P: 1.999966
• 摩尔折射率: 129.8616 cm^3
• 极化性: 50.252 Å^3
• 极化表面积: 65.98 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: 2.18
• LOG S: -2.78
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8