5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyridine

• ChemBase编号: 725434
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-15-11-16(2)22-12-20(15)21(24)23-10-4-5-17(13-23)14-26-19-8-6-18(25-3)7-9-19/h6-9,11-12,17H,4-5,10,13-14H2,1-3H3
• InChIKey: WUPRACYFZBFZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyridine
• IUPAC传统名: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyridine
• 别名: 5-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-2,4-dimethylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4708617
• LogD (pH = 7.4): 2.6912842
• Log P: 2.6950548
• 摩尔折射率: 101.5722 cm^3
• 极化性: 38.90018 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5