4-(dimethylamino)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 457585
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1(c(nnc1C1CCN(C(=O)CCCN(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CN(CCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H34N6O2/c1-22(2)8-4-5-18(26)25-9-6-16(7-10-25)19-21-20-17(23(19)3)15-24-11-13-27-14-12-24/h16H,4-15H2,1-3H3
• InChIKey: APASXJOYGGWFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(dimethylamino)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: N,N-dimethyl-4-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-oxobutan-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.3119793
• LogD (pH = 7.4): -3.0607972
• Log P: -0.8321797
• 摩尔折射率: 108.3915 cm^3
• 极化性: 40.996887 Å^3
• 极化表面积: 66.73 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: -0.05
• LOG S: -3.23
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7