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

• ChemBase编号: 711033
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nnn(c1)CC1CCN(Cc2cocc2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1nnn(c1)CC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C18H21N5O/c1-2-7-19-17(3-1)18-13-23(21-20-18)12-15-4-8-22(9-5-15)11-16-6-10-24-14-16/h1-3,6-7,10,13-15H,4-5,8-9,11-12H2
• InChIKey: JAZHGCJKTBHGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(furan-3-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 2-(1-{[1-(furan-3-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)pyridine
• 别名: 2-(1-{[1-(3-furylmethyl)-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): -0.23664886
• LogD (pH = 7.4): 1.5259051
• Log P: 2.573609
• 摩尔折射率: 102.9488 cm^3
• 极化性: 36.39071 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.09
• LOG S: -2.34
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5