2-(1H-indazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 833377
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCOCC1)C)Cn1ncc2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-16(22-10-12-26-13-11-22)17-6-8-23(9-7-17)20(25)15-24-19-5-3-2-4-18(19)14-21-24/h2-5,14,16-17H,6-13,15H2,1H3
• InChIKey: ITGZHZHJKQQLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(indazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-{2-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]-2-oxoethyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3686807
• LogD (pH = 7.4): 0.40474012
• Log P: 1.223858
• 摩尔折射率: 112.7517 cm^3
• 极化性: 40.551018 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4