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

• ChemBase编号: 364475
• 分子式: C29H37N5O3
• 平均质量: 503.63578
• 单一同位素质量: 503.28964007
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OC2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C29H37N5O3/c1-31(21-24-19-30-32(2)22-24)20-23-3-9-27(10-4-23)37-28-11-13-34(14-12-28)29(35)25-5-7-26(8-6-25)33-15-17-36-18-16-33/h3-10,19,22,28H,11-18,20-21H2,1-2H3
• InChIKey: UUBAJJBAEHILQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62650806
• LogD (pH = 7.4): 2.358067
• Log P: 2.9067228
• 摩尔折射率: 158.4758 cm^3
• 极化性: 55.585274 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.34
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8