N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 393556
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C19H25N5O2/c25-19(18-14-24(22-21-18)16-5-2-1-3-6-16)20-15-8-10-23(11-9-15)13-17-7-4-12-26-17/h1-3,5-6,14-15,17H,4,7-13H2,(H,20,25)
• InChIKey: QVLNXFZWRSXROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.750144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2508765
• LogD (pH = 7.4): 0.5079309
• Log P: 1.5837504
• 摩尔折射率: 100.0856 cm^3
• 极化性: 38.54883 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.57
• LOG S: -2.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5