4-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide

• ChemBase编号: 481937
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: n1n(cc(n1)CN1[C@H](CCC[C@H]1C)C)C1CCN(C(=O)N[C@@H](C(C)C)C)CC1
• Canonical SMILES: CC([C@H](NC(=O)N1CCC(CC1)n1nnc(c1)CN1[C@H](C)CCC[C@@H]1C)C)C
• InChI: InChI=1S/C21H38N6O/c1-15(2)18(5)22-21(28)25-11-9-20(10-12-25)27-14-19(23-24-27)13-26-16(3)7-6-8-17(26)4/h14-18,20H,6-13H2,1-5H3,(H,22,28)/t16-,17+,18-/m1/s1
• InChIKey: SWDQCNXUBZKCBR-FGTMMUONSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,3-triazol-1-yl)-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
• 别名: 4-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-N-[(1R)-1,2-dimethylpropyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3633143
• LogD (pH = 7.4): 2.0646348
• Log P: 2.5313241
• 摩尔折射率: 123.7772 cm^3
• 极化性: 43.660046 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.44
• LOG S: -4.13
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5