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

• ChemBase编号: 379223
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C22H33N5O2/c1-24-10-12-25(13-11-24)21-8-9-26(15-19(21)6-4-14-28)22(29)17-27-16-18-5-2-3-7-20(18)23-27/h2-3,5,7,16,19,21,28H,4,6,8-15,17H2,1H3/t19-,21+/m1/s1
• InChIKey: NJUHZSXVGJCLKI-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(indazol-2-yl)ethanone
• 别名: 3-[(3R*,4S*)-1-(2H-indazol-2-ylacetyl)-4-(4-methylpiperazin-1-yl)piperidin-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): -2.4504173
• LogD (pH = 7.4): -0.81355333
• Log P: 0.70053375
• 摩尔折射率: 125.7881 cm^3
• 极化性: 45.69765 Å^3
• 极化表面积: 64.84 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: 0.67
• LOG S: -2.69
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6