(1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[(2-methylphenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 856958
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: c1(oc(cc1)COC)CN1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)(CO)Cc1ccccc1C
• InChI: InChI=1S/C21H29NO3/c1-17-6-3-4-7-18(17)12-21(16-23)10-5-11-22(15-21)13-19-8-9-20(25-19)14-24-2/h3-4,6-9,23H,5,10-16H2,1-2H3
• InChIKey: WTFRSJGZJMQJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.060421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38343427
• LogD (pH = 7.4): 2.1484478
• Log P: 3.1750298
• 摩尔折射率: 100.9598 cm^3
• 极化性: 38.99181 Å^3

Provided by Chembridge

• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.55