(1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol

• ChemBase编号: 399901
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: c1(oc(cc1)COC)CN1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)(CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29NO4/c1-24-15-20-7-6-19(26-20)14-22-10-8-21(16-23,9-11-22)13-17-4-3-5-18(12-17)25-2/h3-7,12,23H,8-11,13-16H2,1-2H3
• InChIKey: DJKWUMOERJYZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol
• 别名: (4-(3-methoxybenzyl)-1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36382914
• LogD (pH = 7.4): 1.4082708
• Log P: 2.3480296
• 摩尔折射率: 102.5358 cm^3
• 极化性: 39.743782 Å^3
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.63
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 6