1-(2,3-dihydro-1H-inden-2-yl)-N-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 734649
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: c1(c2[nH]ncc2)sc(cc1)CNC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: C1CC(NCc2ccc(s2)c2[nH]ncc2)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4S/c1-2-5-17-13-19(12-16(17)4-1)26-11-3-6-18(15-26)23-14-20-7-8-22(27-20)21-9-10-24-25-21/h1-2,4-5,7-10,18-19,23H,3,6,11-15H2,(H,24,25)
• InChIKey: YRQMESNOFMOEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-3-piperidinamine

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 4.33
• LOG S: -4.67
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.5705634
• LogD (pH = 7.4): 2.00583
• Log P: 3.5820286
• 摩尔折射率: 112.2588 cm^3
• 极化性: 44.38548 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.162352
• 质子受体: 3
• 质子供体: 2