1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 342706
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O3/c1-29-20-6-4-5-18(13-20)15-24(17-27)9-11-26(12-10-24)23(28)14-19-16-25-22-8-3-2-7-21(19)22/h2-8,13,16,25,27H,9-12,14-15,17H2,1H3
• InChIKey: LIFNNSMWUHSBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
• 别名: [1-(1H-indol-3-ylacetyl)-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.050013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9275281
• LogD (pH = 7.4): 2.9275281
• Log P: 2.9275281
• 摩尔折射率: 114.1673 cm^3
• 极化性: 45.25231 Å^3
• 极化表面积: 65.56 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: 4.1
• LOG S: -4.13
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5