3-[5-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 837314
• 分子式: C22H26N2OS
• 平均质量: 366.51964
• 单一同位素质量: 366.17658446
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2OS/c25-10-4-5-17-11-22(26-16-17)14-23-20-8-3-9-24(15-20)21-12-18-6-1-2-7-19(18)13-21/h1-2,6-7,11,16,20-21,23,25H,3,8-10,12-15H2
• InChIKey: QPMAXEJNRAJVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-[5-({[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}methyl)-3-thienyl]-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43163624
• LogD (pH = 7.4): 1.9634801
• Log P: 3.7479692
• 摩尔折射率: 106.2214 cm^3
• 极化性: 41.62497 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.23
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6