N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 431321
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)C(C)(C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)17-10-16(23-24-17)11-22-19(27)14-7-8-18(26)25(12-14)13-15-6-4-5-9-21-15/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: RTFUXZQYXGMWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.640191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0296762
• LogD (pH = 7.4): 1.0472506
• Log P: 1.0474799
• 摩尔折射率: 102.8151 cm^3
• 极化性: 39.54428 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -3.54
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6