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

• ChemBase编号: 730781
• 分子式: C28H42N2O2
• 平均质量: 438.64528
• 单一同位素质量: 438.32462859
• SMILES: C(#Cc1ccc(CN(CC2OCCC2)CC2CCN(CC2)C2CCCC2)cc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)(O)C
• InChI: InChI=1S/C28H42N2O2/c1-28(2,31)16-13-23-9-11-24(12-10-23)20-29(22-27-8-5-19-32-27)21-25-14-17-30(18-15-25)26-6-3-4-7-26/h9-12,25-27,31H,3-8,14-15,17-22H2,1-2H3
• InChIKey: IIUMTLISUBHWID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.716136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1106617
• LogD (pH = 7.4): 0.17550434
• Log P: 4.578986
• 摩尔折射率: 131.0425 cm^3
• 极化性: 51.93626 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: 4.07
• LOG S: -5.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9