N-(2-methoxyethyl)-1-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 527989
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(ncc(CN(C2CCN(CC2)C)CCOC)cn1)c1cc(ccc1)C
• Canonical SMILES: COCCN(C1CCN(CC1)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H30N4O/c1-17-5-4-6-19(13-17)21-22-14-18(15-23-21)16-25(11-12-26-3)20-7-9-24(2)10-8-20/h4-6,13-15,20H,7-12,16H2,1-3H3
• InChIKey: GEKKUBJFJAOWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-amine
• 别名: N-(2-methoxyethyl)-1-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6655874
• LogD (pH = 7.4): 0.9228908
• Log P: 2.7449474
• 摩尔折射率: 118.2119 cm^3
• 极化性: 42.039467 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.58
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7