N-[(2S)-1-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-methyl-1-oxopentan-2-yl]acetamide

• ChemBase编号: 598381
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1)C1CC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1)NC(=O)C)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)10-17(20-14(3)25)19(26)23-8-6-15(7-9-23)11-24-12-18(21-22-24)16-4-5-16/h12-13,15-17H,4-11H2,1-3H3,(H,20,25)/t17-/m0/s1
• InChIKey: JPBYNOXNVLAVCU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-methyl-1-oxopentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-4-methyl-1-oxopentan-2-yl]acetamide
• 别名: N-[(1S)-1-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-3-methylbutyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.713585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3632848
• LogD (pH = 7.4): 1.3632869
• Log P: 1.3632888
• 摩尔折射率: 110.8204 cm^3
• 极化性: 38.394947 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.64
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7