2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 501324
• 分子式: C26H30N2O4S
• 平均质量: 466.5924
• 单一同位素质量: 466.19262845
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)C(=O)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H30N2O4S/c29-21-7-9-28(10-8-21)26(30)17-32-24-6-5-19(15-20(24)16-27-11-13-31-14-12-27)23-18-33-25-4-2-1-3-22(23)25/h1-6,15,18,21,29H,7-14,16-17H2
• InChIKey: AADAUOAZYYETSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-1-(4-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.1608925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4491432
• LogD (pH = 7.4): 2.4455726
• Log P: 2.4981735
• 摩尔折射率: 130.0392 cm^3
• 极化性: 52.80441 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.83
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6