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

• ChemBase编号: 767136
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: n1(ncc(c1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnn(c1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H33N5O/c1-31-16-15-28-13-9-23(10-14-28)19-29(18-22-7-11-26-12-8-22)20-24-17-27-30(21-24)25-5-3-2-4-6-25/h2-8,11-12,17,21,23H,9-10,13-16,18-20H2,1H3
• InChIKey: DUQYRLYQQOTGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-phenyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(1-phenylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(1-phenyl-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): -2.7270308
• LogD (pH = 7.4): 0.5481342
• Log P: 2.947693
• 摩尔折射率: 126.7307 cm^3
• 极化性: 49.404697 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.38
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9