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

• ChemBase编号: 717921
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)CN(CC)C)CCC1)C
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C18H32N6O2/c1-4-21(2)14-17(25)24-7-5-6-15(12-24)18-20-19-16(22(18)3)13-23-8-10-26-11-9-23/h15H,4-14H2,1-3H3
• InChIKey: VHFJUOPUQBEDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: N-ethyl-N-methyl-2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1666656
• LogD (pH = 7.4): -1.3756806
• Log P: -0.84513825
• 摩尔折射率: 103.5317 cm^3
• 极化性: 39.15961 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.29
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6