ethyl 4-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 540697
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H29N3O4S/c1-3-27-20(26)22-9-7-21(8-10-22)17-5-4-6-23(13-17)19(25)12-16-11-18(15(2)24)28-14-16/h11,14,17H,3-10,12-13H2,1-2H3
• InChIKey: VVCFQRLAKLLRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(5-acetyl-3-thienyl)acetyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6485827
• LogD (pH = 7.4): 1.2398651
• Log P: 1.2562546
• 摩尔折射率: 108.1977 cm^3
• 极化性: 41.750004 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.02
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4