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

• ChemBase编号: 578026
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1c1cccc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N3O2/c1-20-6-3-8-22(14-20)28-13-11-26-24(28)17-27-12-5-10-25(18-27,19-29)16-21-7-4-9-23(15-21)30-2/h3-4,6-9,11,13-15,29H,5,10,12,16-19H2,1-2H3
• InChIKey: YKXMAZRNQBMALT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0604315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0343575
• LogD (pH = 7.4): 3.6335125
• Log P: 3.997665
• 摩尔折射率: 130.8629 cm^3
• 极化性: 47.388474 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.04
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6