dimethyl({4-methyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 715893
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C19H28N6O2/c1-23(2)12-16-20-21-18(24(16)3)13-7-6-10-25(11-13)19(26)17-14-8-4-5-9-15(14)27-22-17/h13H,4-12H2,1-3H3
• InChIKey: LDYLPPXXIPVOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.091679506
• LogD (pH = 7.4): 0.89478683
• Log P: 0.9459738
• 摩尔折射率: 105.5338 cm^3
• 极化性: 38.500893 Å^3
• 极化表面积: 80.29 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: -0.07
• LOG S: -3.17
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4