1-(cyclohexylmethyl)-5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 687613
• 分子式: C27H45N5O2
• 平均质量: 471.6785
• 单一同位素质量: 471.35732571
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)CC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)CC1CCCCC1
• InChI: InChI=1S/C27H45N5O2/c1-19-16-31(17-20(2)34-19)22-11-13-30(14-12-22)23-9-10-25-24(15-23)26(27(33)28-3)29-32(25)18-21-7-5-4-6-8-21/h19-23H,4-18H2,1-3H3,(H,28,33)/t19-,20+,23?
• InChIKey: YHAQPIFHYYXUAM-DETIRCLXSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0694438
• LogD (pH = 7.4): 1.5466251
• Log P: 3.1553874
• 摩尔折射率: 148.5827 cm^3
• 极化性: 52.927635 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.11
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5