3-[(3R,4S)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 746150
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H30N4O3/c1-15-4-5-18-17(13-15)20(23-22-18)21(27)25-7-6-19(16(14-25)3-2-10-26)24-8-11-28-12-9-24/h4-5,13,16,19,26H,2-3,6-12,14H2,1H3,(H,22,23)/t16-,19+/m1/s1
• InChIKey: JTCPLTWCZLJIDP-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 10.389775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84763265
• LogD (pH = 7.4): 0.8243641
• Log P: 1.2336597
• 摩尔折射率: 109.6868 cm^3
• 极化性: 42.726482 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.15
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5