4-[(4-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde

• ChemBase编号: 403649
• 分子式: C22H29N5O3S
• 平均质量: 443.56236
• 单一同位素质量: 443.19911081
• SMILES: C(=O)(N1C(CCOc2ccc(CN3CCN(C=O)CC3)cc2)CCCC1)c1nsnc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1nsnc1
• InChI: InChI=1S/C22H29N5O3S/c28-17-26-12-10-25(11-13-26)16-18-4-6-20(7-5-18)30-14-8-19-3-1-2-9-27(19)22(29)21-15-23-31-24-21/h4-7,15,17,19H,1-3,8-14,16H2
• InChIKey: MLVZYHSQQPPDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[(4-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine-1-carbaldehyde
• 别名: 4-(4-{2-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34211168
• LogD (pH = 7.4): 1.5313302
• Log P: 1.6203947
• 摩尔折射率: 120.9373 cm^3
• 极化性: 45.651794 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 2.41
• LOG S: -1.25
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7