1-(4-{[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 385657
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(c2c(C(NC3CCN(C(=O)C)CC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-16-7-5-6-8-21(16)27-22-14-23(3,4)13-20(19(22)15-24-27)25-18-9-11-26(12-10-18)17(2)28/h5-8,15,18,20,25H,9-14H2,1-4H3
• InChIKey: RTZXRSSDTIGCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[6,6-dimethyl-1-(2-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-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetyl-4-piperidinyl)-6,6-dimethyl-1-(2-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): -0.44932947
• LogD (pH = 7.4): 0.64109397
• Log P: 2.7244878
• 摩尔折射率: 113.6682 cm^3
• 极化性: 44.31965 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: -4.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3