4-benzyl-1-[(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidine

• ChemBase编号: 703129
• 分子式: C30H36N2O2S
• 平均质量: 488.68404
• 单一同位素质量: 488.2497494
• SMILES: N1(C(=O)c2sccc2)CC(COc2cc(CN3CCC(Cc4ccccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)COc1cccc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H36N2O2S/c33-30(29-12-6-18-35-29)32-15-5-10-27(22-32)23-34-28-11-4-9-26(20-28)21-31-16-13-25(14-17-31)19-24-7-2-1-3-8-24/h1-4,6-9,11-12,18,20,25,27H,5,10,13-17,19,21-23H2
• InChIKey: IKUBLNZWRFQILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidine
• IUPAC传统名: 4-benzyl-1-[(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidine
• 别名: 3-({3-[(4-benzyl-1-piperidinyl)methyl]phenoxy}methyl)-1-(2-thienylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8428633
• LogD (pH = 7.4): 4.476235
• Log P: 5.995643
• 摩尔折射率: 144.4524 cm^3
• 极化性: 55.632015 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.89
• LOG S: -6.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8