ethyl 1-[(3-{[1-(thiophene-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 598533
• 分子式: C25H32N2O4S
• 平均质量: 456.59758
• 单一同位素质量: 456.20827851
• SMILES: N1(C(C(=O)OCC)CCCC1)Cc1cc(OC2CCN(C(=O)c3sccc3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C25H32N2O4S/c1-2-30-25(29)22-9-3-4-13-27(22)18-19-7-5-8-21(17-19)31-20-11-14-26(15-12-20)24(28)23-10-6-16-32-23/h5-8,10,16-17,20,22H,2-4,9,11-15,18H2,1H3
• InChIKey: AGEGMJLEYCXPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6725857
• LogD (pH = 7.4): 3.7543519
• Log P: 3.8207352
• 摩尔折射率: 125.8362 cm^3
• 极化性: 48.724537 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.91
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6