{1-[4-(1H-indol-3-yl)butan-2-yl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 655613
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: [nH]1cc(c2c1cccc2)CCC(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)C
• Canonical SMILES: OCC1(CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H34N2O2/c1-20(10-11-22-18-27-25-9-4-3-8-24(22)25)28-14-12-26(19-29,13-15-28)17-21-6-5-7-23(16-21)30-2/h3-9,16,18,20,27,29H,10-15,17,19H2,1-2H3
• InChIKey: BBOGYJOBBAGIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(1H-indol-3-yl)butan-2-yl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[4-(1H-indol-3-yl)butan-2-yl]-4-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanol
• 别名: [1-[3-(1H-indol-3-yl)-1-methylpropyl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.092285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2930971
• LogD (pH = 7.4): 2.2985847
• Log P: 4.740572
• 摩尔折射率: 123.5616 cm^3
• 极化性: 49.23367 Å^3
• 极化表面积: 48.49 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: 3
• 质子供体: 2
• Log P: 4.37
• LOG S: -4.3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 7