{3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 863155
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(CC(Cc2cc(OC)ccc2)(CO)CCC1)Cc1cnccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccnc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H26N2O2/c1-24-19-7-2-5-17(11-19)12-20(16-23)8-4-10-22(15-20)14-18-6-3-9-21-13-18/h2-3,5-7,9,11,13,23H,4,8,10,12,14-16H2,1H3
• InChIKey: YITODVMWRVMZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-3-yl}methanol
• 别名: [3-(3-methoxybenzyl)-1-(3-pyridinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.414414
• LogD (pH = 7.4): 1.3430877
• Log P: 2.4302402
• 摩尔折射率: 96.3894 cm^3
• 极化性: 37.619663 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.09
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5