5-methoxy-2-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]methyl}phenol

• ChemBase编号: 700437
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c1(c(cc(cc1)OC)O)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)O)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H35N3O2/c1-22-6-3-4-8-25(22)20-30-14-11-23(12-15-30)18-31(19-24-7-5-13-29-17-24)21-26-9-10-27(33-2)16-28(26)32/h3-10,13,16-17,23,32H,11-12,14-15,18-21H2,1-2H3
• InChIKey: JKEQLJSGEYBEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 5-methoxy-2-{[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]methyl}phenol
• 别名: 5-methoxy-2-{[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(3-pyridinylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.150996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7266551
• LogD (pH = 7.4): 1.2547681
• Log P: 3.3413622
• 摩尔折射率: 135.4234 cm^3
• 极化性: 52.432716 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -2.64
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8