4-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine

• ChemBase编号: 444234
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)nsnc1
• Canonical SMILES: O=C(c1nsnc1)N1CCC(CC1)Oc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O2S/c32-27(26-19-28-34-29-26)31-16-12-25(13-17-31)33-24-8-6-23(7-9-24)20-30-14-10-22(11-15-30)18-21-4-2-1-3-5-21/h1-9,19,22,25H,10-18,20H2
• InChIKey: CFUQCNXJTPTWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC传统名: 4-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• 别名: 4-benzyl-1-(4-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]oxy}benzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1759574
• LogD (pH = 7.4): 2.7936842
• Log P: 4.348906
• 摩尔折射率: 137.2475 cm^3
• 极化性: 52.069023 Å^3
• 极化表面积: 58.56 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: 4.61
• LOG S: -5.2
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7