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

• ChemBase编号: 759974
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H33N3O4S/c1-3-31-25(30)23-9-4-5-12-28(23)16-19-7-6-8-21(15-19)32-20-10-13-27(14-11-20)24(29)22-17-33-18(2)26-22/h6-8,15,17,20,23H,3-5,9-14,16H2,1-2H3
• InChIKey: XDTAJUSFANIOMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9274093
• LogD (pH = 7.4): 3.0091782
• Log P: 3.0755618
• 摩尔折射率: 128.2234 cm^3
• 极化性: 49.620422 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.68
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6