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

• ChemBase编号: 741285
• 分子式: C27H38FN5O2
• 平均质量: 483.6213232
• 单一同位素质量: 483.3009537
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C27H38FN5O2/c1-18-16-33(17-19(2)35-18)22-10-12-32(13-11-22)23-8-9-25-24(14-23)26(30-31(25)3)27(34)29-15-20-4-6-21(28)7-5-20/h4-7,18-19,22-23H,8-17H2,1-3H3,(H,29,34)/t18-,19+,23?
• InChIKey: CKZBHAHOBQWKGH-LIMIJEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3179708
• LogD (pH = 7.4): 1.2981766
• Log P: 2.9082792
• 摩尔折射率: 147.6667 cm^3
• 极化性: 51.86377 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: 2.97
• LOG S: -5.81
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5