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

• ChemBase编号: 435672
• 分子式: C28H33N3O2S
• 平均质量: 475.64552
• 单一同位素质量: 475.22934831
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)scnc1
• Canonical SMILES: O=C(c1cncs1)N1CCC(CC1)Oc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H33N3O2S/c32-28(27-19-29-21-34-27)31-16-12-26(13-17-31)33-25-8-6-24(7-9-25)20-30-14-10-23(11-15-30)18-22-4-2-1-3-5-22/h1-9,19,21,23,26H,10-18,20H2
• InChIKey: DNCUOTYLCAYNJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1988832
• LogD (pH = 7.4): 2.8166144
• Log P: 4.371836
• 摩尔折射率: 137.8358 cm^3
• 极化性: 52.906693 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.52
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7