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

• ChemBase编号: 351602
• 分子式: C29H35N3O2S
• 平均质量: 489.6721
• 单一同位素质量: 489.24499838
• SMILES: C(=O)(c1scnc1)N1CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1cncs1)N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H35N3O2S/c33-29(28-18-30-22-35-28)32-13-5-9-26(20-32)21-34-27-10-4-8-25(17-27)19-31-14-11-24(12-15-31)16-23-6-2-1-3-7-23/h1-4,6-8,10,17-18,22,24,26H,5,9,11-16,19-21H2
• InChIKey: LVNATIXPXCYLCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7212096
• LogD (pH = 7.4): 3.3545856
• Log P: 4.873994
• 摩尔折射率: 142.555 cm^3
• 极化性: 54.749424 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8