4-[4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 763803
• 分子式: C25H30ClNO2
• 平均质量: 411.9642
• 单一同位素质量: 411.19650689
• SMILES: C(#Cc1ccc(CN2CC(Cc3cc(Cl)ccc3)(CO)CCC2)cc1)C(O)(C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C25H30ClNO2/c1-24(2,29)13-11-20-7-9-21(10-8-20)17-27-14-4-12-25(18-27,19-28)16-22-5-3-6-23(26)15-22/h3,5-10,15,28-29H,4,12,14,16-19H2,1-2H3
• InChIKey: SXMJDSFQLMRDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[3-(3-chlorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.696762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7202215
• LogD (pH = 7.4): 3.3923476
• Log P: 4.8132744
• 摩尔折射率: 118.3927 cm^3
• 极化性: 46.57759 Å^3
• 极化表面积: 43.7 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: 3.87
• LOG S: -5.58
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7