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

• ChemBase编号: 342139
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(oc(cc1)CO)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N3O2/c1-21-5-2-3-7-24(21)18-28-13-10-22(11-14-28)16-29(17-23-6-4-12-27-15-23)19-25-8-9-26(20-30)31-25/h2-9,12,15,22,30H,10-11,13-14,16-20H2,1H3
• InChIKey: HKHOAYNBSDTMCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4683397
• LogD (pH = 7.4): 0.5888132
• Log P: 3.3596427
• 摩尔折射率: 126.0636 cm^3
• 极化性: 48.611065 Å^3
• 极化表面积: 52.74 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: 3.3
• LOG S: -2.69
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 9