4-[5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 670945
• 分子式: C26H40N2O2S
• 平均质量: 444.673
• 单一同位素质量: 444.28104953
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)(O)C
• InChI: InChI=1S/C26H40N2O2S/c1-26(2,29)14-11-24-9-10-25(31-24)20-27(19-23-8-5-17-30-23)18-21-12-15-28(16-13-21)22-6-3-4-7-22/h9-10,21-23,29H,3-8,12-13,15-20H2,1-2H3
• InChIKey: KAWSBMICSSLKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9543748
• LogD (pH = 7.4): 0.43254682
• Log P: 4.624307
• 摩尔折射率: 127.7165 cm^3
• 极化性: 50.571102 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.99
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9