4-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine

• ChemBase编号: 594199
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(cc2C)OC)C)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H31N5O3/c1-16-12-21(29-3)17(2)11-18(16)13-25-6-4-5-19(14-25)27-15-20(23-24-27)22(28)26-7-9-30-10-8-26/h11-12,15,19H,4-10,13-14H2,1-3H3
• InChIKey: VLNYPWZNNJTTST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[1-(4-methoxy-2,5-dimethylbenzyl)-3-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21741074
• LogD (pH = 7.4): 1.5488794
• Log P: 2.563426
• 摩尔折射率: 127.2812 cm^3
• 极化性: 43.859463 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.67
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4