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

• ChemBase编号: 780289
• 分子式: C26H40N2O3
• 平均质量: 428.6074
• 单一同位素质量: 428.30389315
• SMILES: C(#Cc1ccc(CN(CC2OCCC2)CC2CCN(CC2)CCOC)cc1)C(O)(C)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)C#CC(O)(C)C)CC1CCCO1
• InChI: InChI=1S/C26H40N2O3/c1-26(2,29)13-10-22-6-8-23(9-7-22)19-28(21-25-5-4-17-31-25)20-24-11-14-27(15-12-24)16-18-30-3/h6-9,24-25,29H,4-5,11-12,14-21H2,1-3H3
• InChIKey: PYXIERJITNCAQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.716011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4427063
• LogD (pH = 7.4): -0.60339755
• Log P: 3.1773088
• 摩尔折射率: 125.6728 cm^3
• 极化性: 49.655655 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.79
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10