{3-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 555118
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c(noc1CN1CC(Cc2cc(OC)ccc2)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1onc(n1)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H27N3O3/c1-28-20-10-5-7-18(13-20)14-23(17-27)11-6-12-26(16-23)15-21-24-22(25-29-21)19-8-3-2-4-9-19/h2-5,7-10,13,27H,6,11-12,14-17H2,1H3
• InChIKey: ZTZOJEAXLOAXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-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): 1.97713
• LogD (pH = 7.4): 3.6207108
• Log P: 3.9783733
• 摩尔折射率: 123.9005 cm^3
• 极化性: 43.897957 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.32
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6