(1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol

• ChemBase编号: 546534
• 分子式: C27H37NO4
• 平均质量: 439.58698
• 单一同位素质量: 439.27225867
• SMILES: N1(Cc2cc(c(OCc3ccccc3)cc2)OC)CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)OC)OCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C27H37NO4/c1-30-26-17-23(10-11-25(26)32-20-22-7-3-2-4-8-22)19-28-14-12-27(21-29,13-15-28)18-24-9-5-6-16-31-24/h2-4,7-8,10-11,17,24,29H,5-6,9,12-16,18-21H2,1H3
• InChIKey: ACILSCYFXFWLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• 别名: [1-[4-(benzyloxy)-3-methoxybenzyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3947172
• LogD (pH = 7.4): 3.1688223
• Log P: 4.041584
• 摩尔折射率: 128.1732 cm^3
• 极化性: 50.277462 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.57
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8