N-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 823771
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: n1n(cc(n1)CN1CCOCC1)C1CCN(C(=O)Nc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCOCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN6O2/c20-15-1-3-16(4-2-15)21-19(27)25-7-5-18(6-8-25)26-14-17(22-23-26)13-24-9-11-28-12-10-24/h1-4,14,18H,5-13H2,(H,21,27)
• InChIKey: LMSRGDFTBGQZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.716799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0173767
• LogD (pH = 7.4): 1.1271048
• Log P: 1.1286997
• 摩尔折射率: 115.4839 cm^3
• 极化性: 38.93041 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.5
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4