4-(1-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 534561
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(cc2)C)C)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-16-5-6-18(17(2)12-16)13-24-7-3-4-19(14-24)26-15-20(22-23-26)21(27)25-8-10-28-11-9-25/h5-6,12,15,19H,3-4,7-11,13-14H2,1-2H3
• InChIKey: MHVPICJECJNDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[1-(2,4-dimethylbenzyl)-3-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24608494
• LogD (pH = 7.4): 1.4809086
• Log P: 2.7210972
• 摩尔折射率: 120.818 cm^3
• 极化性: 41.327904 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.64
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4