2-(3-phenylpiperidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 547332
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c(nnc1CCC2)CNC(=O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C19H25N5O/c25-19(20-12-18-22-21-17-9-5-11-24(17)18)14-23-10-4-8-16(13-23)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,20,25)
• InChIKey: MQCIZYTYCKMYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-(3-phenylpiperidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.224727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3113856
• LogD (pH = 7.4): 0.34492177
• Log P: 0.7264908
• 摩尔折射率: 98.8435 cm^3
• 极化性: 37.15401 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: 1.98
• LOG S: -3.37
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5