2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 344677
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1c(ccn1C)NC(=O)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O3/c1-17(2)13-23(12-16(24)19-15-4-6-21(3)20-15)7-5-18(17,25)14-22-8-10-26-11-9-22/h4,6,25H,5,7-14H2,1-3H3,(H,19,20,24)
• InChIKey: ZXSSQAFOLUSQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.392275
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2232056
• LogD (pH = 7.4): -0.6310539
• Log P: 0.13841978
• 摩尔折射率: 113.0337 cm^3
• 极化性: 38.812824 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.21
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5