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

• ChemBase编号: 456961
• 分子式: C28H41N5O2
• 平均质量: 479.65744
• 单一同位素质量: 479.32602558
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C28H41N5O2/c1-20-17-33(18-21(2)35-20)23-12-14-32(15-13-23)24-10-11-26-25(16-24)27(29-31(26)4)28(34)30(3)19-22-8-6-5-7-9-22/h5-9,20-21,23-24H,10-19H2,1-4H3/t20-,21+,24?
• InChIKey: RTRMJLNYJYLODU-SVGJNIJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2366251
• LogD (pH = 7.4): 1.3795022
• Log P: 2.9892533
• 摩尔折射率: 152.347 cm^3
• 极化性: 54.04026 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 2.15
• LOG S: -4.1
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5