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

• ChemBase编号: 491517
• 分子式: C21H33NO4S
• 平均质量: 395.55602
• 单一同位素质量: 395.21302954
• SMILES: s1c(ccc1CN1CCC(C(=O)OCC)(CC1)CCOC)C1OCCCC1
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(s1)C1CCCCO1)C(=O)OCC
• InChI: InChI=1S/C21H33NO4S/c1-3-25-20(23)21(11-15-24-2)9-12-22(13-10-21)16-17-7-8-19(27-17)18-6-4-5-14-26-18/h7-8,18H,3-6,9-16H2,1-2H3
• InChIKey: XNRLGFSWQLCMPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0826944
• LogD (pH = 7.4): 2.844276
• Log P: 3.5287168
• 摩尔折射率: 108.3355 cm^3
• 极化性: 42.51642 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.47
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6