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

• ChemBase编号: 856239
• 分子式: C23H28N2OS
• 平均质量: 380.54622
• 单一同位素质量: 380.19223453
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(Cc2sc(C#CCO)cc2)C)CCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H28N2OS/c1-24(17-23-11-10-22(27-23)9-5-13-26)20-8-4-12-25(16-20)21-14-18-6-2-3-7-19(18)15-21/h2-3,6-7,10-11,20-21,26H,4,8,12-17H2,1H3
• InChIKey: ZDZGVIYUXOVUPD-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](methyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl](methyl)amino]methyl}-2-thienyl)-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.590226
• LogD (pH = 7.4): 2.184715
• Log P: 4.2634563
• 摩尔折射率: 111.3002 cm^3
• 极化性: 43.479424 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.21
• LOG S: -4.24
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6