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

• ChemBase编号: 787436
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1n(cc(n1)CN1C(c2ncccc2)CCCC1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)C1CCCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-2-8-17(9-3-1)24-15-16(21-22-24)14-23-13-7-5-11-19(23)18-10-4-6-12-20-18/h1-4,6,8-10,12,15,19H,5,7,11,13-14H2
• InChIKey: QJBHJWITTMOXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7404819
• LogD (pH = 7.4): 3.3350732
• Log P: 3.3516521
• 摩尔折射率: 94.618 cm^3
• 极化性: 37.088535 Å^3
• 极化表面积: 46.84 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: 2.28
• LOG S: -1.17
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4