(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 699812
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC(C1)(CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O3/c1-30-22-9-7-21(8-10-22)28-14-12-26-24(28)17-27-13-4-11-25(18-27,19-29)16-20-5-3-6-23(15-20)31-2/h3,5-10,12,14-15,29H,4,11,13,16-19H2,1-2H3
• InChIKey: DOMJLOCFGVMPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol
• 别名: (3-(3-methoxybenzyl)-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.0604315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4605707
• LogD (pH = 7.4): 3.0168796
• Log P: 3.3265722
• 摩尔折射率: 132.2849 cm^3
• 极化性: 48.120346 Å^3
• 极化表面积: 59.75 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: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.4
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6