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

• ChemBase编号: 635679
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nnn(c1)CC1CCN(CC2COCC2)CC1)c1ncccc1
• Canonical SMILES: C1OCC(C1)CN1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H25N5O/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/h1-3,7,13,15-16H,4-6,8-12,14H2
• InChIKey: WYHBCLZNUHCOND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7194207
• LogD (pH = 7.4): -0.71125156
• Log P: 1.7276654
• 摩尔折射率: 104.4165 cm^3
• 极化性: 37.26621 Å^3
• 极化表面积: 56.07 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: 1.35
• LOG S: -1.73
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5