N-(3-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide

• ChemBase编号: 739195
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCNC(=O)C)CCC1)C
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H32N6O2/c1-15(26)20-9-8-18(27)25-12-6-7-16(13-25)19-22-21-17(23(19)2)14-24-10-4-3-5-11-24/h16H,3-14H2,1-2H3,(H,20,26)
• InChIKey: FKVLVVMCZUNGNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4141655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3033478
• LogD (pH = 7.4): -1.0113736
• Log P: -0.8928486
• 摩尔折射率: 105.9245 cm^3
• 极化性: 39.999844 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -0.02
• LOG S: -3.24
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6