[(3-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 389697
• 分子式: C30H37N5O2
• 平均质量: 499.64708
• 单一同位素质量: 499.29472545
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1)C)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C30H37N5O2/c1-21-22(2)32-29-27(21)11-6-12-28(29)30(36)35-13-7-9-24(19-35)20-37-26-10-5-8-23(14-26)16-33(3)17-25-15-31-34(4)18-25/h5-6,8,10-12,14-15,18,24,32H,7,9,13,16-17,19-20H2,1-4H3
• InChIKey: HIPYRCXBVDVKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(3-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-({1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-piperidinyl}methoxy)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.084915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.138742
• LogD (pH = 7.4): 3.847307
• Log P: 4.3310814
• 摩尔折射率: 160.9693 cm^3
• 极化性: 57.71497 Å^3
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.05
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 8