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

• ChemBase编号: 495378
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1nc(cn1CC1CN(C(=O)CN2CCCC2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C15H25N5O2/c21-12-14-10-20(17-16-14)9-13-4-3-7-19(8-13)15(22)11-18-5-1-2-6-18/h10,13,21H,1-9,11-12H2
• InChIKey: AHHVBHBJCCDSPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0418966
• LogD (pH = 7.4): -1.2825372
• Log P: -0.61249393
• 摩尔折射率: 95.0236 cm^3
• 极化性: 32.126556 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.84
• LOG S: -2.04
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5