N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 350777
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCC(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C18H30N6O2/c1-14-5-9-23(10-6-14)17(25)4-8-20-18(26)16-13-24(22-21-16)12-15-3-2-7-19-11-15/h13-15,19H,2-12H2,1H3,(H,20,26)
• InChIKey: CUAPFCJMJUEPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.742862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1118977
• LogD (pH = 7.4): -2.6401768
• Log P: -0.029796928
• 摩尔折射率: 110.8873 cm^3
• 极化性: 37.96383 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 0.16
• LOG S: -3.29
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6