1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethan-1-one

• ChemBase编号: 400172
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: N1(C(=O)COc2ccc(cc2)OC)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)COc1ccc(cc1)OC)CCOc1ccccc1
• InChI: InChI=1S/C23H29NO5/c1-27-19-8-10-21(11-9-19)29-16-22(26)24-14-5-12-23(17-24,18-25)13-15-28-20-6-3-2-4-7-20/h2-4,6-11,25H,5,12-18H2,1H3
• InChIKey: OWSOKSLRMKNEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
• 别名: [1-[(4-methoxyphenoxy)acetyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.053375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4309065
• LogD (pH = 7.4): 2.4309065
• Log P: 2.4309065
• 摩尔折射率: 110.2606 cm^3
• 极化性: 43.311913 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.38
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8