2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 794131
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H31N5O3/c1-14-10-15(19)23(20-14)11-16(24)22-5-4-18(25,17(2,3)12-22)13-21-6-8-26-9-7-21/h10,25H,4-9,11-13,19H2,1-3H3
• InChIKey: ZHDKDSLVYSPSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• 极化性: 38.440964 Å^3
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.928158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3450186
• LogD (pH = 7.4): -1.599016
• Log P: -1.0751185
• 摩尔折射率: 110.6736 cm^3

Provided by Chembridge

• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.35