1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 425789
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H34N4O/c1-17(2)18-9-11-19(12-10-18)25-20-6-5-15-28(16-20)24(29)14-13-23-21-7-3-4-8-22(21)26-27-23/h9-12,17,20,25H,3-8,13-16H2,1-2H3,(H,26,27)
• InChIKey: SONHMZWPNLXPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: N-(4-isopropylphenyl)-1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9747705
• LogD (pH = 7.4): 4.07407
• Log P: 4.075493
• 摩尔折射率: 120.0443 cm^3
• 极化性: 45.009468 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.87
• LOG S: -6.36
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5