1-(4-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 465610
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC1CCN(C(=O)C)CC1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H32N4O/c1-16-5-7-19(8-6-16)27-22-14-23(3,4)13-21(20(22)15-24-27)25-18-9-11-26(12-10-18)17(2)28/h5-8,15,18,21,25H,9-14H2,1-4H3
• InChIKey: CHHPQNVRAVQEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetyl-4-piperidinyl)-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44935328
• LogD (pH = 7.4): 0.64094335
• Log P: 2.7244878
• 摩尔折射率: 113.6682 cm^3
• 极化性: 44.318253 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3