3-hydroxy-3-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-1-methylpiperidin-2-one

• ChemBase编号: 622636
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C1(=O)C(O)(CNCCCn2ncc3c2cccc3)CCCN1C
• Canonical SMILES: CN1CCCC(C1=O)(O)CNCCCn1ncc2c1cccc2
• InChI: InChI=1S/C17H24N4O2/c1-20-10-4-8-17(23,16(20)22)13-18-9-5-11-21-15-7-3-2-6-14(15)12-19-21/h2-3,6-7,12,18,23H,4-5,8-11,13H2,1H3
• InChIKey: UXNJDRDSNBWNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-1-methylpiperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[3-(indazol-1-yl)propyl]amino}methyl)-1-methylpiperidin-2-one
• 别名: 3-hydroxy-3-({[3-(1H-indazol-1-yl)propyl]amino}methyl)-1-methyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4592495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9148486
• LogD (pH = 7.4): -1.7252163
• Log P: 0.23754258
• 摩尔折射率: 100.1224 cm^3
• 极化性: 35.59882 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.64
• LOG S: -2.91
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6