{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 699000
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(cn(nc1)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnn(c1)C)Cc1ccncc1
• InChI: InChI=1S/C20H31N5O/c1-23-14-20(13-22-23)17-25(15-18-3-7-21-8-4-18)16-19-5-9-24(10-6-19)11-12-26-2/h3-4,7-8,13-14,19H,5-6,9-12,15-17H2,1-2H3
• InChIKey: HEVWYZLQBGUSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-methylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.425944
• LogD (pH = 7.4): -1.1488853
• Log P: 1.2897347
• 摩尔折射率: 117.2724 cm^3
• 极化性: 40.862507 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -0.45
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8