[(4-{[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 629801
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCC(CC1)Oc1ccc(CN(Cc3cn(nc3)C)C)cc1)c2)C)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C29H35N5O2/c1-20-21(2)31-28-10-7-24(15-27(20)28)29(35)34-13-11-26(12-14-34)36-25-8-5-22(6-9-25)17-32(3)18-23-16-30-33(4)19-23/h5-10,15-16,19,26,31H,11-14,17-18H2,1-4H3
• InChIKey: LCSRDBOOJVCMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(4-{[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[4-({1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.12664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5487106
• LogD (pH = 7.4): 3.2802684
• Log P: 3.8289242
• 摩尔折射率: 156.2501 cm^3
• 极化性: 55.865715 Å^3
• 极化表面积: 66.39 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.49
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 7