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

• ChemBase编号: 486492
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]cnn1)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c26-19(25-7-5-16(6-8-25)18-20-14-21-23-18)22-17-3-1-15(2-4-17)13-24-9-11-27-12-10-24/h1-4,14,16H,5-13H2,(H,22,26)(H,20,21,23)
• InChIKey: MAOARCIEJSZVFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.926216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99520755
• LogD (pH = 7.4): 0.22607705
• Log P: 0.36150432
• 摩尔折射率: 106.4162 cm^3
• 极化性: 39.220146 Å^3
• 极化表面积: 86.38 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: 2
• Log P: -0.59
• LOG S: -2.71
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 4