[1-(1H-indol-3-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 562604
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H28N2O2/c1-27-20-8-6-18(7-9-20)14-23(17-26)10-12-25(13-11-23)16-19-15-24-22-5-3-2-4-21(19)22/h2-9,15,24,26H,10-14,16-17H2,1H3
• InChIKey: STJSVGNSMCXFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-indol-3-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(1H-indol-3-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(1H-indol-3-ylmethyl)-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.040964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2290086
• LogD (pH = 7.4): 1.5785298
• Log P: 3.5907671
• 摩尔折射率: 109.7868 cm^3
• 极化性: 43.771328 Å^3
• 极化表面积: 48.49 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.41
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5