4-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase编号: 678181
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1)CCC=C(C)C
• InChI: InChI=1S/C21H35N5O2/c1-17(2)5-4-6-18(3)15-24-9-7-19(8-10-24)26-16-20(22-23-26)21(27)25-11-13-28-14-12-25/h5,16,18-19H,4,6-15H2,1-3H3
• InChIKey: DHKDVQRPEUVICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1,2,3-triazole-4-carbonyl}morpholine
• 别名: 4-({1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-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): -1.0127269
• LogD (pH = 7.4): 0.100196205
• Log P: 2.416396
• 摩尔折射率: 123.8906 cm^3
• 极化性: 42.696686 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.35
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7