3-{5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase编号: 452446
• 分子式: C20H23FN2OS
• 平均质量: 358.4728232
• 单一同位素质量: 358.15151259
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2OS/c21-20-8-2-1-6-17(20)13-23-9-3-7-18(14-23)22-12-19-11-16(15-25-19)5-4-10-24/h1-2,6,8,11,15,18,22,24H,3,7,9-10,12-14H2
• InChIKey: ZNSGUEHLTQHBFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25477114
• LogD (pH = 7.4): 1.8583986
• Log P: 3.5023544
• 摩尔折射率: 98.703 cm^3
• 极化性: 38.469566 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.38
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7