{1-[(5-ethylfuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 468775
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: c1(oc(cc1)CC)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1ccc(o1)CC
• InChI: InChI=1S/C21H29NO3/c1-3-18-8-9-20(25-18)14-22-11-5-10-21(15-22,16-23)13-17-6-4-7-19(12-17)24-2/h4,6-9,12,23H,3,5,10-11,13-16H2,1-2H3
• InChIKey: DLDVWXNHJYCVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-ethylfuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-ethylfuran-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(5-ethyl-2-furyl)methyl]-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5174829
• LogD (pH = 7.4): 2.2601416
• Log P: 3.430243
• 摩尔折射率: 100.6109 cm^3
• 极化性: 38.98077 Å^3
• 极化表面积: 45.84 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.24
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 5