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

• ChemBase编号: 520424
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC)CC1)CN1CCCCC1)C
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C17H30N6O/c1-18-12-16(24)23-10-6-14(7-11-23)17-20-19-15(21(17)2)13-22-8-4-3-5-9-22/h14,18H,3-13H2,1-2H3
• InChIKey: DQMCNIWTAWUKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: N-methyl-2-{4-[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: 1
• LogD (pH = 5.5): -5.0595922
• LogD (pH = 7.4): -2.2152941
• Log P: -0.672035
• 摩尔折射率: 96.7099 cm^3
• 极化性: 36.61297 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.96
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5