ethyl 4-[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 615259
• 分子式: C26H35N3O4S
• 平均质量: 485.6388
• 单一同位素质量: 485.23482762
• SMILES: C(=O)(c1c(ccs1)C)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C26H35N3O4S/c1-3-32-26(31)28-14-12-27(13-15-28)17-21-6-8-23(9-7-21)33-19-22-5-4-11-29(18-22)25(30)24-20(2)10-16-34-24/h6-10,16,22H,3-5,11-15,17-19H2,1-2H3
• InChIKey: GKBGXKOBPKGLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-({1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7727811
• LogD (pH = 7.4): 3.788043
• Log P: 3.8434196
• 摩尔折射率: 134.8005 cm^3
• 极化性: 51.62477 Å^3
• 极化表面积: 62.32 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: 4.44
• LOG S: -5.6
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6