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

• ChemBase编号: 773834
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CN(CC)C)CCC1)C
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C19H34N6O/c1-4-22(2)15-18(26)25-12-8-9-16(13-25)19-21-20-17(23(19)3)14-24-10-6-5-7-11-24/h16H,4-15H2,1-3H3
• InChIKey: IGRFMJZLAGMTSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4418993
• LogD (pH = 7.4): -0.42443666
• Log P: 0.22372834
• 摩尔折射率: 106.5992 cm^3
• 极化性: 40.29193 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6