1-ethyl-4-[4-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)benzoyl]piperazine

• ChemBase编号: 753472
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: c12c(scc2)CCN(C1)C1CCN(c2ccc(C(=O)N3CCN(CC3)CC)cc2)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C25H34N4OS/c1-2-26-14-16-28(17-15-26)25(30)20-3-5-22(6-4-20)27-11-7-23(8-12-27)29-13-9-24-21(19-29)10-18-31-24/h3-6,10,18,23H,2,7-9,11-17,19H2,1H3
• InChIKey: YCXSBBMXFACOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-ethyl-4-[4-(4-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}piperidin-1-yl)benzoyl]piperazine
• 别名: 5-(1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5019895
• LogD (pH = 7.4): 1.6461661
• Log P: 3.2872589
• 摩尔折射率: 130.5307 cm^3
• 极化性: 49.10716 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.7
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3