(1-{furo[3,2-c]pyridin-4-yl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol

• ChemBase编号: 818088
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c2c(occ2)ccn1)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nccc2c1cco2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H24N2O3/c1-25-17-4-2-16(3-5-17)14-21(15-24)8-11-23(12-9-21)20-18-7-13-26-19(18)6-10-22-20/h2-7,10,13,24H,8-9,11-12,14-15H2,1H3
• InChIKey: MTSWVWNVXNEBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{furo[3,2-c]pyridin-4-yl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC传统名: (1-{furo[3,2-c]pyridin-4-yl}-4-[(4-methoxyphenyl)methyl]piperidin-4-yl)methanol
• 别名: [1-furo[3,2-c]pyridin-4-yl-4-(4-methoxybenzyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9492111
• LogD (pH = 7.4): 3.190323
• Log P: 3.1945608
• 摩尔折射率: 101.5839 cm^3
• 极化性: 39.77015 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.53
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5