{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-methyl-1H-pyrazol-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 532158
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1([nH]nc(c1)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1[nH]nc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C20H31N5O/c1-17-13-20(23-22-17)16-25(14-18-3-7-21-8-4-18)15-19-5-9-24(10-6-19)11-12-26-2/h3-4,7-8,13,19H,5-6,9-12,14-16H2,1-2H3,(H,22,23)
• InChIKey: SLNBOPAWAAVYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(3-methyl-1H-pyrazol-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methyl-2H-pyrazol-3-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.608908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1115246
• LogD (pH = 7.4): -0.9052194
• Log P: 1.2174299
• 摩尔折射率: 106.5254 cm^3
• 极化性: 40.86371 Å^3
• 极化表面积: 57.28 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.51
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8