3,5,7-trimethyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 367050
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H28N4O/c1-14-9-16(3)20-19(10-14)17(4)21(24-20)22(27)25-7-5-18(6-8-25)13-26-12-15(2)11-23-26/h9-12,18,24H,5-8,13H2,1-4H3
• InChIKey: SJCUJVVSUNVDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}-1H-indole
• 别名: 3,5,7-trimethyl-2-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 14.057146
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0419064
• LogD (pH = 7.4): 4.0420284
• Log P: 4.0420303
• 摩尔折射率: 121.301 cm^3
• 极化性: 42.08116 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.04
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3