1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 825144
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(ncc2c1cccc2)CC(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C21H30N4O3/c26-11-3-5-18-15-24(8-7-19(18)23-9-12-28-13-10-23)21(27)16-25-20-6-2-1-4-17(20)14-22-25/h1-2,4,6,14,18-19,26H,3,5,7-13,15-16H2/t18-,19+/m1/s1
• InChIKey: UMOACPRXUNSSPD-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-(indazol-1-yl)ethanone
• 别名: 3-[(3R*,4S*)-1-(1H-indazol-1-ylacetyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8880572
• LogD (pH = 7.4): -0.18718468
• Log P: 0.27846453
• 摩尔折射率: 119.062 cm^3
• 极化性: 43.007668 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.74
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6