[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[3-({1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 706101
• 分子式: C30H39N5O3
• 平均质量: 517.66236
• 单一同位素质量: 517.30529013
• SMILES: c1(c([nH]nc1C)C)CN(Cc1cc(OC2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)ccc1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C30H39N5O3/c1-22-29(23(2)32-31-22)21-33(3)20-24-5-4-6-28(19-24)38-27-11-13-35(14-12-27)30(36)25-7-9-26(10-8-25)34-15-17-37-18-16-34/h4-10,19,27H,11-18,20-21H2,1-3H3,(H,31,32)
• InChIKey: XCYNXLOSSYHLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[3-({1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[3-({1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[3-({1-[4-(4-morpholinyl)benzoyl]-4-piperidinyl}oxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7793044
• LogD (pH = 7.4): 2.5229397
• Log P: 3.1139781
• 摩尔折射率: 153.001 cm^3
• 极化性: 57.348454 Å^3
• 极化表面积: 73.93 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.44
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 8