(3R,5R)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 514167
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCc2n(ncc2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCc1ccnn1C
• InChI: InChI=1S/C17H27N5O3/c1-21-15(3-5-20-21)2-4-19-16(23)13-10-14(12-18-11-13)17(24)22-6-8-25-9-7-22/h3,5,13-14,18H,2,4,6-12H2,1H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: HEUCJPVDFWTCFM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(2-methylpyrazol-3-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.508345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6494327
• LogD (pH = 7.4): -3.1732144
• Log P: -1.6142719
• 摩尔折射率: 104.6751 cm^3
• 极化性: 36.065716 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.87
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5