1-(oxan-4-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 537072
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CCN(CC1)C1CCOCC1)C(C)C
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)C1CCOCC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-15(2)25(14-20-16(3)22-23(5)17(20)4)21(26)18-6-10-24(11-7-18)19-8-12-27-13-9-19/h15,18-19H,6-14H2,1-5H3
• InChIKey: OURXFCUIHHECBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(oxan-4-yl)-N-[(trimethylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.284828
• LogD (pH = 7.4): -1.0622044
• Log P: 1.1215234
• 摩尔折射率: 120.8857 cm^3
• 极化性: 42.01198 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.7
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5