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

• ChemBase编号: 830097
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCc2cn(nc2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCCc1cnn(c1)C
• InChI: InChI=1S/C18H29N5O3/c1-22-13-14(10-21-22)3-2-4-20-17(24)15-9-16(12-19-11-15)18(25)23-5-7-26-8-6-23/h10,13,15-16,19H,2-9,11-12H2,1H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: WWORAVXWQXMCJL-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.567898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8961492
• LogD (pH = 7.4): -2.4199452
• Log P: -0.8610028
• 摩尔折射率: 109.2882 cm^3
• 极化性: 37.898636 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.36
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6