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

• ChemBase编号: 627395
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: c1(nnn(c1)CC1CCN(C(=O)CN(C(C)C)C)CC1)C(O)C
• Canonical SMILES: CC(N(CC(=O)N1CCC(CC1)Cn1nnc(c1)C(O)C)C)C
• InChI: InChI=1S/C16H29N5O2/c1-12(2)19(4)11-16(23)20-7-5-14(6-8-20)9-21-10-15(13(3)22)17-18-21/h10,12-14,22H,5-9,11H2,1-4H3
• InChIKey: UDOWPLYBSJYNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[methyl(propan-2-yl)amino]ethan-1-one
• IUPAC传统名: 1-(4-{[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[isopropyl(methyl)amino]ethanone
• 别名: 1-{1-[(1-{[isopropyl(methyl)amino]acetyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 13.818935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2361953
• LogD (pH = 7.4): -0.46699682
• Log P: 0.28229907
• 摩尔折射率: 101.2427 cm^3
• 极化性: 34.602894 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.49
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6