2-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 492298
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2ccc(OCC(=O)N)cc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C18H26N2O5/c1-24-10-8-18(13-21)7-2-9-20(12-18)17(23)14-3-5-15(6-4-14)25-11-16(19)22/h3-6,21H,2,7-13H2,1H3,(H2,19,22)
• InChIKey: KCFLOTDCUAISRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• 极化性: 35.93856 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.663395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2518074
• LogD (pH = 7.4): -0.25180712
• Log P: -0.25180712
• 摩尔折射率: 93.3671 cm^3

Provided by Chembridge

• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.57