[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 355287
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: N1(Cc2cc3c(OCC3)cc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)CCO2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H29NO3/c1-26-21-5-2-18(3-6-21)15-23(17-25)9-11-24(12-10-23)16-19-4-7-22-20(14-19)8-13-27-22/h2-7,14,25H,8-13,15-17H2,1H3
• InChIKey: NYJZPPMYVJMXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33278534
• LogD (pH = 7.4): 2.0311022
• Log P: 3.3742223
• 摩尔折射率: 108.4731 cm^3
• 极化性: 42.06711 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.06
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5