(2S)-2-amino-1-(4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one

• ChemBase编号: 625380
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)CC)CC1)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H](C(=O)N1CCC(CC1)Cn1nnc(c1)c1ccc(cc1)C)N
• InChI: InChI=1S/C19H27N5O/c1-3-17(20)19(25)23-10-8-15(9-11-23)12-24-13-18(21-22-24)16-6-4-14(2)5-7-16/h4-7,13,15,17H,3,8-12,20H2,1-2H3/t17-/m0/s1
• InChIKey: MSGNPMTYHXTGHY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-(4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one
• IUPAC传统名: (2S)-2-amino-1-(4-{[4-(4-methylphenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one
• 别名: (2S)-1-(4-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-1-oxobutan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23586178
• LogD (pH = 7.4): 1.3738331
• Log P: 2.4481852
• 摩尔折射率: 110.0417 cm^3
• 极化性: 39.326366 Å^3
• 极化表面积: 77.04 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: 1.94
• LOG S: -3.35
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5