4-chloro-3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-1-methyl-1H-indazole

• ChemBase编号: 551460
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C20H29ClN4O/c1-14-11-25(12-15(2)26-14)16-7-9-24(10-8-16)13-18-20-17(21)5-4-6-19(20)23(3)22-18/h4-6,14-16H,7-13H2,1-3H3/t14-,15+
• InChIKey: DBGUVXVKWSUJFC-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-1-methylindazole
• 别名: 4-chloro-3-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}methyl)-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60521716
• LogD (pH = 7.4): 1.4325676
• Log P: 2.6883528
• 摩尔折射率: 117.4776 cm^3
• 极化性: 42.66622 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.98
• LOG S: -3.48
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 3