1-(4-{[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 477053
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N4O/c1-15-7-8-19(13-16(15)2)26-22-6-4-5-21(20(22)14-23-26)24-18-9-11-25(12-10-18)17(3)27/h7-8,13-14,18,21,24H,4-6,9-12H2,1-3H3
• InChIKey: ZEMIBTIEPWTTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetyl-4-piperidinyl)-1-(3,4-dimethylphenyl)-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): -0.509887
• LogD (pH = 7.4): 0.64447474
• Log P: 2.650843
• 摩尔折射率: 109.6857 cm^3
• 极化性: 42.39468 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: 1.91
• LOG S: -4.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3