1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 729996
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c26-21(11-10-20-18-8-1-2-9-19(18)23-24-20)25-13-5-7-17(14-25)27-15-16-6-3-4-12-22-16/h3-4,6,12,17H,1-2,5,7-11,13-15H2,(H,23,24)
• InChIKey: CCIGCEBDEGZVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 3-{3-oxo-3-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0882566
• LogD (pH = 7.4): 2.097167
• Log P: 2.0972817
• 摩尔折射率: 104.5477 cm^3
• 极化性: 40.05522 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.68
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6