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

• ChemBase编号: 612392
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@H](C2CCCCC2)N)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)[C@H](C1CCCCC1)N
• InChI: InChI=1S/C17H29N5O2/c18-16(14-4-2-1-3-5-14)17(24)21-8-6-13(7-9-21)10-22-11-15(12-23)19-20-22/h11,13-14,16,23H,1-10,12,18H2/t16-/m0/s1
• InChIKey: HHIHDRRJKJSAFD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-cyclohexyl-1-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: (2S)-2-amino-2-cyclohexyl-1-(4-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: [1-({1-[(2S)-2-amino-2-cyclohexylacetyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.260109
• LogD (pH = 7.4): -0.6690096
• Log P: 0.45076308
• 摩尔折射率: 103.0024 cm^3
• 极化性: 35.7186 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.87
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5