N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 837956
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CCC(N3CCOCC3)CC2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-16-15-17(2)26(23-16)20-6-4-3-5-19(20)22-21(27)25-9-7-18(8-10-25)24-11-13-28-14-12-24/h3-6,15,18H,7-14H2,1-2H3,(H,22,27)
• InChIKey: LTWFEELRIIHHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.485903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3297887
• LogD (pH = 7.4): 1.2573065
• Log P: 1.5498184
• 摩尔折射率: 112.0196 cm^3
• 极化性: 42.44056 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.8
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3