1-(1-methyl-1H-pyrrole-2-carbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 829974
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2n(ccc2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccn1C)CN1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-23-10-7-9-17(23)20(27)26-13-6-8-16(14-26)19-22-21-18(24(19)2)15-25-11-4-3-5-12-25/h7,9-10,16H,3-6,8,11-15H2,1-2H3
• InChIKey: JXMPGSHJPGLILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3573413
• LogD (pH = 7.4): 0.9346327
• Log P: 1.0531577
• 摩尔折射率: 108.6251 cm^3
• 极化性: 40.25328 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.44
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4