4-[(2-methylpyridin-3-yl)oxy]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 728115
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n12c(nnc1CCC2)CNC(=O)C1(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H24N6O2/c1-13-14(4-2-8-20-13)26-18(6-9-19-10-7-18)17(25)21-12-16-23-22-15-5-3-11-24(15)16/h2,4,8,19H,3,5-7,9-12H2,1H3,(H,21,25)
• InChIKey: PYETZNOQNDYBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}piperidine-4-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.366693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7466416
• LogD (pH = 7.4): -3.3949137
• Log P: -1.2116439
• 摩尔折射率: 97.2988 cm^3
• 极化性: 36.968433 Å^3
• 极化表面积: 93.96 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: 6
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.94
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5