N-(4-methylphenyl)-4-{[4-(morpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 541034
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2ccc(cc2)C)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCOCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H30N6O2/c1-17-2-4-19(5-3-17)22-21(28)26-8-6-18(7-9-26)14-27-16-20(23-24-27)15-25-10-12-29-13-11-25/h2-5,16,18H,6-15H2,1H3,(H,22,28)
• InChIKey: VENOUCURIRXIIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.797616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8246392
• LogD (pH = 7.4): 1.9580241
• Log P: 1.9600198
• 摩尔折射率: 125.1267 cm^3
• 极化性: 42.738617 Å^3
• 极化表面积: 75.52 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: 0.86
• LOG S: -2.84
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5