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

• ChemBase编号: 827401
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2n(ccc2)C)CC1)c1ncccc1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-23-10-4-6-18(23)19(26)24-11-7-15(8-12-24)13-25-14-17(21-22-25)16-5-2-3-9-20-16/h2-6,9-10,14-15H,7-8,11-13H2,1H3
• InChIKey: QSAOZMOACDVFDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0135136
• LogD (pH = 7.4): 2.0135205
• Log P: 2.0135205
• 摩尔折射率: 110.2975 cm^3
• 极化性: 38.462666 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.8
• LOG S: -2.44
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4