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

• ChemBase编号: 500216
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCN)CCC1)C
• Canonical SMILES: NCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C17H30N6O/c1-21-15(13-22-9-3-2-4-10-22)19-20-17(21)14-6-5-11-23(12-14)16(24)7-8-18/h14H,2-13,18H2,1H3
• InChIKey: OUKVBSXWVFJOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-amino-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: (3-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.056246
• LogD (pH = 7.4): -2.5415344
• Log P: -0.7116952
• 摩尔折射率: 96.4807 cm^3
• 极化性: 36.61289 Å^3
• 极化表面积: 80.28 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: 0.37
• LOG S: -1.96
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5