methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(4-{[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 653353
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OC2CCN(C(=O)C3CCN(CC3)C)CC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCN(CC1)C
• InChI: InChI=1S/C25H37N5O2/c1-27-12-8-22(9-13-27)25(31)30-14-10-24(11-15-30)32-23-6-4-20(5-7-23)17-28(2)18-21-16-26-29(3)19-21/h4-7,16,19,22,24H,8-15,17-18H2,1-3H3
• InChIKey: QNIUFPFXKIEFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(4-{[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: methyl[(4-{[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl][(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-[4-({1-[(1-methyl-4-piperidinyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7126777
• LogD (pH = 7.4): -0.30293
• Log P: 1.6496308
• 摩尔折射率: 140.0285 cm^3
• 极化性: 49.589127 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.79
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7