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

• ChemBase编号: 484823
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCC(CC1)OCc1cnccc1)CCCC2
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c26-21(8-7-20-18-5-1-2-6-19(18)23-24-20)25-12-9-17(10-13-25)27-15-16-4-3-11-22-14-16/h3-4,11,14,17H,1-2,5-10,12-13,15H2,(H,23,24)
• InChIKey: IEMVMTYBFVYIGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4980634
• LogD (pH = 7.4): 1.557579
• Log P: 1.558407
• 摩尔折射率: 105.2907 cm^3
• 极化性: 40.05503 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: 2.47
• LOG S: -2.7
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6