ethyl 4-benzyl-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 677267
• 分子式: C25H33NO3S
• 平均质量: 427.59942
• 单一同位素质量: 427.21811492
• SMILES: s1c(ccc1CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1)C1OCCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(s1)C1CCCCO1)Cc1ccccc1
• InChI: InChI=1S/C25H33NO3S/c1-2-28-24(27)25(18-20-8-4-3-5-9-20)13-15-26(16-14-25)19-21-11-12-23(30-21)22-10-6-7-17-29-22/h3-5,8-9,11-12,22H,2,6-7,10,13-19H2,1H3
• InChIKey: PTTRHXDIGJDHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9098372
• LogD (pH = 7.4): 4.681043
• Log P: 5.456073
• 摩尔折射率: 121.7506 cm^3
• 极化性: 47.71858 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.73
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6