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

• ChemBase编号: 624223
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)C(C)C)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C22H31N5O2/c1-17(2)19-7-5-18(6-8-19)14-25-9-3-4-20(15-25)27-16-21(23-24-27)22(28)26-10-12-29-13-11-26/h5-8,16-17,20H,3-4,9-15H2,1-2H3
• InChIKey: CXLSRCORCKDVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC传统名: 4-(1-{1-[(4-isopropylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carbonyl)morpholine
• 别名: 4-({1-[1-(4-isopropylbenzyl)-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): 0.1731214
• LogD (pH = 7.4): 1.9409881
• Log P: 2.9392636
• 摩尔折射率: 124.9264 cm^3
• 极化性: 43.241383 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.19
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4