4-phenyl-1-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 692560
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c27-21(25-13-9-18(10-14-25)17-6-2-1-3-7-17)20-16-26(24-23-20)15-11-19-8-4-5-12-22-19/h1-3,6-7,9,16,19,22H,4-5,8,10-15H2
• InChIKey: PYVOKLADKZOPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3,6-dihydro-2H-pyridine
• 别名: 4-phenyl-1-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7630266
• LogD (pH = 7.4): -0.34738836
• Log P: 2.470013
• 摩尔折射率: 118.7018 cm^3
• 极化性: 40.61461 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5