N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 824052
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(NCC(c1cc(Oc2ccccc2)ccc1)O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NCC(c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C21H26N2O3/c1-23-12-10-16(11-13-23)21(25)22-15-20(24)17-6-5-9-19(14-17)26-18-7-3-2-4-8-18/h2-9,14,16,20,24H,10-13,15H2,1H3,(H,22,25)
• InChIKey: RRGZYCZMDQFGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide
• 别名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.881182
• LogD (pH = 7.4): 0.7500729
• Log P: 2.2744389
• 摩尔折射率: 101.9048 cm^3
• 极化性: 39.85026 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.16
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6