1-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-yl)piperidine

• ChemBase编号: 586558
• 分子式: C22H26N2OS
• 平均质量: 366.51964
• 单一同位素质量: 366.17658446
• SMILES: C1(C(=O)N2Cc3c(scc3)CC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H26N2OS/c25-21(23-12-8-20-19(16-23)9-13-26-20)22(24-10-4-1-5-11-24)14-17-6-2-3-7-18(17)15-22/h2-3,6-7,9,13H,1,4-5,8,10-12,14-16H2
• InChIKey: SEZVOPBCGHTATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-yl)piperidine
• IUPAC传统名: 1-(2-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-dihydroinden-2-yl)piperidine
• 别名: 5-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4104059
• LogD (pH = 7.4): 3.1782157
• Log P: 4.1771083
• 摩尔折射率: 107.14 cm^3
• 极化性: 41.213867 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2