N-(1-cyclohexyl-1H-pyrazol-5-yl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 665819
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(NC(=O)N2CC(CN3CCOCC3)CCC2)n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCOCC1)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c26-20(22-19-8-9-21-25(19)18-6-2-1-3-7-18)24-10-4-5-17(16-24)15-23-11-13-27-14-12-23/h8-9,17-18H,1-7,10-16H2,(H,22,26)
• InChIKey: JOYLVJWJXUYIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclohexylpyrazol-3-yl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.215393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.048095558
• LogD (pH = 7.4): 1.6461647
• Log P: 1.9516475
• 摩尔折射率: 117.8068 cm^3
• 极化性: 40.740646 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4