1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 509305
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: N1(C(=O)COc2c(OC)cccc2)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)(CO)CCc1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-27-20-9-5-6-10-21(20)28-17-22(26)24-15-13-23(18-25,14-16-24)12-11-19-7-3-2-4-8-19/h2-10,25H,11-18H2,1H3
• InChIKey: ZHKUEHGIJFHCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: [1-[(2-methoxyphenoxy)acetyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.09091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9558985
• LogD (pH = 7.4): 2.9558985
• Log P: 2.9558985
• 摩尔折射率: 108.922 cm^3
• 极化性: 42.555878 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.67
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7