(1-{[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 501264
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: C(=O)(c1n(ccc1)C)N1CC(Cn2nnc(c2)CO)CCC1
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C15H21N5O2/c1-18-6-3-5-14(18)15(22)19-7-2-4-12(8-19)9-20-10-13(11-21)16-17-20/h3,5-6,10,12,21H,2,4,7-9,11H2,1H3
• InChIKey: PHOKLYPFBSTPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1679447
• LogD (pH = 7.4): 0.16794568
• Log P: 0.16794583
• 摩尔折射率: 94.2571 cm^3
• 极化性: 30.982754 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.1
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4