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

• ChemBase编号: 482411
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: s1c(cc(C#CCO)c1)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O2S/c1-25-20-8-2-5-17(11-20)14-23-9-3-7-19(15-23)22-13-21-12-18(16-26-21)6-4-10-24/h2,5,8,11-12,16,19,22,24H,3,7,9-10,13-15H2,1H3
• InChIKey: TVUHIEQYLWLVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}amino)methyl]thiophen-3-yl}prop-2-yn-1-ol
• 别名: 3-[5-({[1-(3-methoxybenzyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27566203
• LogD (pH = 7.4): 1.5396882
• Log P: 3.201981
• 摩尔折射率: 104.9498 cm^3
• 极化性: 41.334785 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.08
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7