5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[(2-methylphenyl)methyl]pyridin-2-amine

• ChemBase编号: 347405
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2cnc(NCc3c(C)cccc3)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCc1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-6-3-4-8-18(16)12-22-20-10-9-19(13-23-20)21(25)24-11-5-7-17(14-24)15-26-2/h3-4,6,8-10,13,17H,5,7,11-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: ZUQBVZPHNFDHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[(2-methylphenyl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[(2-methylphenyl)methyl]pyridin-2-amine
• 别名: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-(2-methylbenzyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.061375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7049487
• LogD (pH = 7.4): 2.8203335
• Log P: 2.8220396
• 摩尔折射率: 106.1287 cm^3
• 极化性: 39.45311 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.23
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5